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https://github.com/QuantumPackage/qp2.git
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2e-noL with CUDA
This commit is contained in:
Abdallah Ammar
parent
df1c27c767
commit
2b24424891
@ -21,9 +21,9 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_bimo_t, (n_points_final_grid, 3
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!$OMP SHARED (ao_num, mo_num, n_points_final_grid, int2_grad1_u12_ao, tmp)
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!$OMP SHARED (ao_num, mo_num, n_points_final_grid, int2_grad1_u12_ao, tmp)
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!$OMP DO SCHEDULE (dynamic)
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!$OMP DO SCHEDULE (dynamic)
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do ipoint = 1, n_points_final_grid
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do ipoint = 1, n_points_final_grid
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call ao_to_mo_bi_ortho(int2_grad1_u12_ao(1,1,ipoint,1), ao_num, tmp (1,1,ipoint,1), mo_num)
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call ao_to_mo_bi_ortho(int2_grad1_u12_ao(1,1,ipoint,1), ao_num, tmp(1,1,ipoint,1), mo_num)
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call ao_to_mo_bi_ortho(int2_grad1_u12_ao(1,1,ipoint,2), ao_num, tmp (1,1,ipoint,2), mo_num)
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call ao_to_mo_bi_ortho(int2_grad1_u12_ao(1,1,ipoint,2), ao_num, tmp(1,1,ipoint,2), mo_num)
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call ao_to_mo_bi_ortho(int2_grad1_u12_ao(1,1,ipoint,3), ao_num, tmp (1,1,ipoint,3), mo_num)
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call ao_to_mo_bi_ortho(int2_grad1_u12_ao(1,1,ipoint,3), ao_num, tmp(1,1,ipoint,3), mo_num)
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enddo
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enddo
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!$OMP END DO
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!$OMP END DO
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!$OMP END PARALLEL
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!$OMP END PARALLEL
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@ -1 +1 @@
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-ltc_int_cu
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-lcutcint
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@ -4,3 +4,4 @@ jastrow
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qmckl
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qmckl
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becke_numerical_grid
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becke_numerical_grid
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dft_utils_in_r
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dft_utils_in_r
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bi_ortho_mos
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@ -9,13 +9,13 @@ module cutc_module
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! ---
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! ---
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subroutine tc_int_c(nxBlocks, nyBlocks, nzBlocks, &
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subroutine cutc_int_c(nxBlocks, nyBlocks, nzBlocks, &
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blockxSize, blockySize, blockzSize, &
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blockxSize, blockySize, blockzSize, &
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n_grid1, n_grid2, n_ao, n_nuc, size_bh, &
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n_grid1, n_grid2, n_ao, n_nuc, size_bh, &
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r1, wr1, r2, wr2, rn, &
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r1, wr1, r2, wr2, rn, &
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aos_data1, aos_data2, &
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aos_data1, aos_data2, &
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c_bh, m_bh, n_bh, o_bh, &
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c_bh, m_bh, n_bh, o_bh, &
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int2_grad1_u12_ao, int_2e_ao) bind(C, name = "tc_int_c")
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int2_grad1_u12_ao, int_2e_ao) bind(C, name = "cutc_int_c")
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import c_int, c_double, c_ptr
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import c_int, c_double, c_ptr
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integer(c_int), intent(in), value :: nxBlocks, blockxSize
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integer(c_int), intent(in), value :: nxBlocks, blockxSize
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@ -37,7 +37,7 @@ module cutc_module
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real(c_double), intent(out) :: int2_grad1_u12_ao(n_ao,n_ao,n_grid1,3)
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real(c_double), intent(out) :: int2_grad1_u12_ao(n_ao,n_ao,n_grid1,3)
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real(c_double), intent(out) :: int_2e_ao(n_ao,n_ao,n_ao,n_ao)
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real(c_double), intent(out) :: int_2e_ao(n_ao,n_ao,n_ao,n_ao)
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end subroutine tc_int_c
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end subroutine cutc_int_c
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! ---
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! ---
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@ -50,6 +50,7 @@ module cutc_module
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int2_grad1_u12_ao, int_2e_ao) bind(C, name = "deb_int_2e_ao")
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int2_grad1_u12_ao, int_2e_ao) bind(C, name = "deb_int_2e_ao")
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import c_int, c_double, c_ptr
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import c_int, c_double, c_ptr
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integer(c_int), intent(in), value :: nxBlocks, blockxSize
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integer(c_int), intent(in), value :: nxBlocks, blockxSize
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integer(c_int), intent(in), value :: nyBlocks, blockySize
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integer(c_int), intent(in), value :: nyBlocks, blockySize
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integer(c_int), intent(in), value :: nzBlocks, blockzSize
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integer(c_int), intent(in), value :: nzBlocks, blockzSize
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@ -73,6 +74,51 @@ module cutc_module
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! ---
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! ---
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subroutine cutc_no_2e(n_grid1, n_mo, ne_a, ne_b, &
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wr1, mos_l_in_r, mos_r_in_r, int2_grad1_u12, &
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no_2e) bind(C, name = "cutc_no_2e")
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import c_int, c_double, c_ptr
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integer(c_int), intent(in), value :: n_grid1
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integer(c_int), intent(in), value :: n_mo
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integer(c_int), intent(in), value :: ne_a
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integer(c_int), intent(in), value :: ne_b
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real(c_double), intent(in) :: wr1(n_grid1)
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real(c_double), intent(in) :: mos_l_in_r(n_grid1,n_mo)
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real(c_double), intent(in) :: mos_r_in_r(n_grid1,n_mo)
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real(c_double), intent(in) :: int2_grad1_u12(n_grid1,3,n_mo,n_mo)
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real(c_double), intent(out) :: no_2e(n_mo,n_mo,n_mo,n_mo)
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end subroutine cutc_no_2e
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! ---
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subroutine deb_no_2e(n_grid1, n_mo, ne_a, ne_b, &
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wr1, mos_l_in_r, mos_r_in_r, int2_grad1_u12, &
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tmpO, tmpJ, tmpA, tmpB, tmpC, tmpD, tmpE, &
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no_2e) bind(C, name = "deb_no_2e")
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import c_int, c_double, c_ptr
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integer(c_int), intent(in), value :: n_grid1
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integer(c_int), intent(in), value :: n_mo
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integer(c_int), intent(in), value :: ne_a
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integer(c_int), intent(in), value :: ne_b
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real(c_double), intent(in) :: wr1(n_grid1)
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real(c_double), intent(in) :: mos_l_in_r(n_grid1,n_mo)
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real(c_double), intent(in) :: mos_r_in_r(n_grid1,n_mo)
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real(c_double), intent(in) :: int2_grad1_u12(n_grid1,3,n_mo,n_mo)
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real(c_double), intent(out) :: tmpO(n_grid1), tmpJ(n_grid1,3)
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real(c_double), intent(out) :: tmpA(n_grid1,3,n_mo), tmpB(n_grid1,3,n_mo)
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real(c_double), intent(out) :: tmpC(n_grid1,4,n_mo,n_mo), tmpD(n_grid1,4,n_mo,n_mo)
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real(c_double), intent(out) :: tmpE(n_mo,n_mo,n_mo,n_mo)
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real(c_double), intent(out) :: no_2e(n_mo,n_mo,n_mo,n_mo)
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end subroutine deb_no_2e
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! ---
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end interface
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end interface
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end module cutc_module
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end module cutc_module
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282
plugins/local/tc_int/deb_int_2e_ao_gpu.irp.f
Normal file
282
plugins/local/tc_int/deb_int_2e_ao_gpu.irp.f
Normal file
@ -0,0 +1,282 @@
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! ---
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subroutine deb_int_2e_ao_gpu()
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use cutc_module
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implicit none
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integer :: m
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integer :: i, j, k, l
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integer :: ipoint, jpoint
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double precision :: weight1, ao_i_r, ao_k_r
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double precision :: acc_thr, err_tot, nrm_tot, err_loc
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double precision :: time0, time1
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double precision :: wall_time0, wall_time1
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double precision :: wall_ttime0, wall_ttime1
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double precision :: tt1, tt2
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double precision, allocatable :: rn(:,:), aos_data1(:,:,:), aos_data2(:,:,:)
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double precision, allocatable :: grad1_u12(:,:,:), int_fct_long_range(:,:,:), c_mat(:,:,:)
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double precision, allocatable :: int2_grad1_u12_ao(:,:,:,:)
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double precision, allocatable :: int2_grad1_u12_ao_gpu(:,:,:,:)
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double precision, allocatable :: int_2e_ao(:,:,:,:)
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double precision, allocatable :: int_2e_ao_gpu(:,:,:,:)
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call wall_time(time0)
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print*, ' start deb_int_2e_ao_gpu'
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! ---
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allocate(rn(3,nucl_num))
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allocate(aos_data1(n_points_final_grid,ao_num,4))
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allocate(aos_data2(n_points_extra_final_grid,ao_num,4))
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do k = 1, nucl_num
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rn(1,k) = nucl_coord(k,1)
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rn(2,k) = nucl_coord(k,2)
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rn(3,k) = nucl_coord(k,3)
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enddo
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do k = 1, ao_num
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do ipoint = 1, n_points_final_grid
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aos_data1(ipoint,k,1) = aos_in_r_array(k,ipoint)
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aos_data1(ipoint,k,2) = aos_grad_in_r_array(k,ipoint,1)
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aos_data1(ipoint,k,3) = aos_grad_in_r_array(k,ipoint,2)
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aos_data1(ipoint,k,4) = aos_grad_in_r_array(k,ipoint,3)
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enddo
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enddo
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do k = 1, ao_num
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do ipoint = 1, n_points_extra_final_grid
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aos_data2(ipoint,k,1) = aos_in_r_array_extra(k,ipoint)
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aos_data2(ipoint,k,2) = aos_grad_in_r_array_extra(k,ipoint,1)
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aos_data2(ipoint,k,3) = aos_grad_in_r_array_extra(k,ipoint,2)
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aos_data2(ipoint,k,4) = aos_grad_in_r_array_extra(k,ipoint,3)
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enddo
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enddo
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! ---
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integer :: nB
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integer :: sB
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PROVIDE nxBlocks nyBlocks nzBlocks
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PROVIDE blockxSize blockySize blockzSize
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sB = 32
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nB = (n_points_final_grid + sB - 1) / sB
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call ezfio_set_tc_int_blockxSize(sB)
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call ezfio_set_tc_int_nxBlocks(nB)
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allocate(int2_grad1_u12_ao_gpu(ao_num,ao_num,n_points_final_grid,3))
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allocate(int_2e_ao_gpu(ao_num,ao_num,ao_num,ao_num))
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call deb_int_2e_ao(nxBlocks, nyBlocks, nzBlocks, blockxSize, blockySize, blockzSize, &
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n_points_final_grid, n_points_extra_final_grid, ao_num, nucl_num, jBH_size, &
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final_grid_points, final_weight_at_r_vector, &
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final_grid_points_extra, final_weight_at_r_vector_extra, &
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rn, aos_data1, aos_data2, jBH_c, jBH_m, jBH_n, jBH_o, &
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int2_grad1_u12_ao_gpu, int_2e_ao_gpu)
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! ---
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allocate(int_fct_long_range(n_points_extra_final_grid,ao_num,ao_num))
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allocate(grad1_u12(n_points_extra_final_grid,n_points_final_grid,4))
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allocate(c_mat(n_points_final_grid,ao_num,ao_num))
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allocate(int2_grad1_u12_ao(ao_num,ao_num,n_points_final_grid,4))
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allocate(int_2e_ao(ao_num,ao_num,ao_num,ao_num))
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call wall_time(wall_time0)
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call wall_time(wall_ttime0)
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (j, i, jpoint) &
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!$OMP SHARED (int_fct_long_range, ao_num, n_points_extra_final_grid, final_weight_at_r_vector_extra, aos_in_r_array_extra_transp)
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!$OMP DO SCHEDULE (static)
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do j = 1, ao_num
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do i = 1, ao_num
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do jpoint = 1, n_points_extra_final_grid
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int_fct_long_range(jpoint,i,j) = final_weight_at_r_vector_extra(jpoint) * aos_in_r_array_extra_transp(jpoint,i) * aos_in_r_array_extra_transp(jpoint,j)
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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call wall_time(wall_ttime1)
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write(*,"(A,2X,F15.7)") ' wall time for int_long_range (sec) = ', (wall_ttime1 - wall_ttime0)
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call wall_time(wall_ttime0)
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint) &
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!$OMP SHARED (n_points_final_grid, n_points_extra_final_grid, grad1_u12)
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!$OMP DO
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do ipoint = 1, n_points_final_grid
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call get_grad1_u12_for_tc(ipoint, n_points_extra_final_grid, grad1_u12(1,ipoint,1) &
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, grad1_u12(1,ipoint,2) &
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, grad1_u12(1,ipoint,3) &
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, grad1_u12(1,ipoint,4) )
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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call wall_time(wall_ttime1)
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write(*,"(A,2X,F15.7)") ' wall time for tc_int_bh (sec) = ', (wall_ttime1 - wall_ttime0)
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call wall_time(wall_ttime0)
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do m = 1, 4
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call dgemm("T", "N", ao_num*ao_num, n_points_final_grid, n_points_extra_final_grid, 1.d0 &
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, int_fct_long_range(1,1,1), n_points_extra_final_grid, grad1_u12(1,1,m), n_points_extra_final_grid &
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, 0.d0, int2_grad1_u12_ao(1,1,1,m), ao_num*ao_num)
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enddo
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call wall_time(wall_ttime1)
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write(*,"(A,2X,F15.7)") ' wall time for DGEMM of integ over r2 (sec) = ', (wall_ttime1 - wall_ttime0)
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call wall_time(wall_ttime0)
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i, k, ipoint) &
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!$OMP SHARED (aos_in_r_array_transp, c_mat, ao_num, n_points_final_grid, final_weight_at_r_vector)
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!$OMP DO SCHEDULE (static)
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do i = 1, ao_num
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do k = 1, ao_num
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do ipoint = 1, n_points_final_grid
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c_mat(ipoint,k,i) = final_weight_at_r_vector(ipoint) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,k)
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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call wall_time(wall_ttime1)
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write(*,"(A,2X,F15.7)") ' wall time of Hermitian part (sec) = ', (wall_ttime1 - wall_ttime0)
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call wall_time(wall_ttime0)
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call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
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, int2_grad1_u12_ao(1,1,1,4), ao_num*ao_num, c_mat(1,1,1), n_points_final_grid &
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, 0.d0, int_2e_ao(1,1,1,1), ao_num*ao_num)
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call wall_time(wall_ttime1)
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write(*,"(A,2X,F15.7)") ' wall time for DGEMM of Hermitian part (sec) = ', (wall_ttime1 - wall_ttime0)
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||||||
|
tt1 = 0.d0
|
||||||
|
tt2 = 0.d0
|
||||||
|
do m = 1, 3
|
||||||
|
|
||||||
|
call wall_time(wall_ttime0)
|
||||||
|
!$OMP PARALLEL &
|
||||||
|
!$OMP DEFAULT (NONE) &
|
||||||
|
!$OMP PRIVATE (i, k, ipoint, weight1, ao_i_r, ao_k_r) &
|
||||||
|
!$OMP SHARED (aos_in_r_array_transp, aos_grad_in_r_array_transp_bis, c_mat, &
|
||||||
|
!$OMP ao_num, n_points_final_grid, final_weight_at_r_vector, m)
|
||||||
|
!$OMP DO SCHEDULE (static)
|
||||||
|
do i = 1, ao_num
|
||||||
|
do k = 1, ao_num
|
||||||
|
do ipoint = 1, n_points_final_grid
|
||||||
|
|
||||||
|
weight1 = final_weight_at_r_vector(ipoint)
|
||||||
|
ao_i_r = aos_in_r_array_transp(ipoint,i)
|
||||||
|
ao_k_r = aos_in_r_array_transp(ipoint,k)
|
||||||
|
|
||||||
|
c_mat(ipoint,k,i) = weight1 * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,m) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,m))
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END DO
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
call wall_time(wall_ttime1)
|
||||||
|
tt1 += wall_ttime1 - wall_ttime0
|
||||||
|
|
||||||
|
call wall_time(wall_ttime0)
|
||||||
|
call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, -0.5d0 &
|
||||||
|
, int2_grad1_u12_ao(1,1,1,m), ao_num*ao_num, c_mat(1,1,1), n_points_final_grid &
|
||||||
|
, 1.d0, int_2e_ao(1,1,1,1), ao_num*ao_num)
|
||||||
|
call wall_time(wall_ttime1)
|
||||||
|
tt2 += wall_ttime1 - wall_ttime0
|
||||||
|
enddo
|
||||||
|
write(*,"(A,2X,F15.7)") ' wall time of non-Hermitian part (sec) = ', tt1
|
||||||
|
write(*,"(A,2X,F15.7)") ' wall time for DGEMM of non Hermitian part (sec) = ', tt2
|
||||||
|
|
||||||
|
|
||||||
|
call wall_time(wall_ttime0)
|
||||||
|
call sum_A_At(int_2e_ao(1,1,1,1), ao_num*ao_num)
|
||||||
|
call wall_time(wall_ttime1)
|
||||||
|
write(*,"(A,2X,F15.7)") ' wall time of A + A.T (sec) = ', wall_ttime1 - wall_ttime0
|
||||||
|
|
||||||
|
|
||||||
|
call wall_time(wall_time1)
|
||||||
|
write(*,"(A,2X,F15.7)") ' wall time on cpu (sec) = ', (wall_time1 - wall_time0)
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
acc_thr = 1d-12
|
||||||
|
|
||||||
|
print *, ' precision on int2_grad1_u12_ao '
|
||||||
|
err_tot = 0.d0
|
||||||
|
nrm_tot = 0.d0
|
||||||
|
do m = 1, 3
|
||||||
|
do ipoint = 1, n_points_final_grid
|
||||||
|
do j = 1, ao_num
|
||||||
|
do i = 1, ao_num
|
||||||
|
err_loc = dabs(int2_grad1_u12_ao(i,j,ipoint,m) - int2_grad1_u12_ao_gpu(i,j,ipoint,m))
|
||||||
|
if(err_loc > acc_thr) then
|
||||||
|
print*, " error on", i, j, ipoint, m
|
||||||
|
print*, " CPU res", int2_grad1_u12_ao (i,j,ipoint,m)
|
||||||
|
print*, " GPU res", int2_grad1_u12_ao_gpu(i,j,ipoint,m)
|
||||||
|
stop
|
||||||
|
endif
|
||||||
|
err_tot = err_tot + err_loc
|
||||||
|
nrm_tot = nrm_tot + dabs(int2_grad1_u12_ao(i,j,ipoint,m))
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
print *, ' absolute accuracy on int2_grad1_u12_ao (%) =', 100.d0 * err_tot / nrm_tot
|
||||||
|
|
||||||
|
|
||||||
|
print *, ' precision on int_2e_ao '
|
||||||
|
err_tot = 0.d0
|
||||||
|
nrm_tot = 0.d0
|
||||||
|
do i = 1, ao_num
|
||||||
|
do j = 1, ao_num
|
||||||
|
do k = 1, ao_num
|
||||||
|
do l = 1, ao_num
|
||||||
|
err_loc = dabs(int_2e_ao(l,k,j,i) - int_2e_ao_gpu(l,k,j,i))
|
||||||
|
if(err_loc > acc_thr) then
|
||||||
|
print*, " error on", l, k, j, i
|
||||||
|
print*, " CPU res", int_2e_ao (l,k,j,i)
|
||||||
|
print*, " GPU res", int_2e_ao_gpu(l,k,j,i)
|
||||||
|
stop
|
||||||
|
endif
|
||||||
|
err_tot = err_tot + err_loc
|
||||||
|
nrm_tot = nrm_tot + dabs(int_2e_ao(l,k,j,i))
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
print *, ' absolute accuracy on int_2e_ao (%) =', 100.d0 * err_tot / nrm_tot
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
deallocate(int_fct_long_range, grad1_u12, c_mat)
|
||||||
|
deallocate(int_2e_ao, int2_grad1_u12_ao)
|
||||||
|
deallocate(int_2e_ao_gpu, int2_grad1_u12_ao_gpu)
|
||||||
|
deallocate(rn, aos_data1, aos_data2)
|
||||||
|
|
||||||
|
call wall_time(time1)
|
||||||
|
write(*,"(A,2X,F15.7)") ' wall time for deb_int_2e_ao_gpu (sec) = ', (time1 - time0)
|
||||||
|
|
||||||
|
return
|
||||||
|
end
|
||||||
418
plugins/local/tc_int/deb_no_2e_gpu.irp.f
Normal file
418
plugins/local/tc_int/deb_no_2e_gpu.irp.f
Normal file
@ -0,0 +1,418 @@
|
|||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
subroutine deb_no_2e_gpu()
|
||||||
|
|
||||||
|
use cutc_module
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
|
||||||
|
integer :: i, j, k, l, ipoint
|
||||||
|
double precision :: acc_thr, err_tot, nrm_tot, err_loc
|
||||||
|
double precision, allocatable :: int2_grad1_u12_ao(:,:,:,:)
|
||||||
|
double precision, allocatable :: tmp(:,:,:,:)
|
||||||
|
double precision, allocatable :: int2_grad1_u12_bimo_t(:,:,:,:)
|
||||||
|
double precision, allocatable :: noL_2e(:,:,:,:)
|
||||||
|
double precision, allocatable :: noL_2e_gpu(:,:,:,:)
|
||||||
|
|
||||||
|
|
||||||
|
PROVIDE mo_l_coef mo_r_coef
|
||||||
|
PROVIDE mos_l_in_r_array_transp mos_r_in_r_array_transp
|
||||||
|
|
||||||
|
|
||||||
|
allocate(int2_grad1_u12_ao(ao_num,ao_num,n_points_final_grid,3))
|
||||||
|
print*, ' Reading int2_grad1_u12_ao from ', trim(ezfio_filename) // '/work/int2_grad1_u12_ao'
|
||||||
|
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/int2_grad1_u12_ao', action="read")
|
||||||
|
read(11) int2_grad1_u12_ao
|
||||||
|
close(11)
|
||||||
|
|
||||||
|
allocate(tmp(mo_num,mo_num,n_points_final_grid,3))
|
||||||
|
allocate(int2_grad1_u12_bimo_t(n_points_final_grid,3,mo_num,mo_num))
|
||||||
|
|
||||||
|
!$OMP PARALLEL &
|
||||||
|
!$OMP DEFAULT (NONE) &
|
||||||
|
!$OMP PRIVATE (ipoint) &
|
||||||
|
!$OMP SHARED (ao_num, mo_num, n_points_final_grid, int2_grad1_u12_ao, tmp)
|
||||||
|
!$OMP DO SCHEDULE (dynamic)
|
||||||
|
do ipoint = 1, n_points_final_grid
|
||||||
|
call ao_to_mo_bi_ortho(int2_grad1_u12_ao(1,1,ipoint,1), ao_num, tmp(1,1,ipoint,1), mo_num)
|
||||||
|
call ao_to_mo_bi_ortho(int2_grad1_u12_ao(1,1,ipoint,2), ao_num, tmp(1,1,ipoint,2), mo_num)
|
||||||
|
call ao_to_mo_bi_ortho(int2_grad1_u12_ao(1,1,ipoint,3), ao_num, tmp(1,1,ipoint,3), mo_num)
|
||||||
|
enddo
|
||||||
|
!$OMP END DO
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
deallocate(int2_grad1_u12_ao)
|
||||||
|
|
||||||
|
!$OMP PARALLEL &
|
||||||
|
!$OMP DEFAULT (NONE) &
|
||||||
|
!$OMP PRIVATE (i, j, ipoint) &
|
||||||
|
!$OMP SHARED (mo_num, n_points_final_grid, tmp, int2_grad1_u12_bimo_t)
|
||||||
|
!$OMP DO COLLAPSE(2) SCHEDULE (dynamic)
|
||||||
|
do ipoint = 1, n_points_final_grid
|
||||||
|
do i = 1, mo_num
|
||||||
|
do j = 1, mo_num
|
||||||
|
int2_grad1_u12_bimo_t(ipoint,1,j,i) = tmp(j,i,ipoint,1)
|
||||||
|
int2_grad1_u12_bimo_t(ipoint,2,j,i) = tmp(j,i,ipoint,2)
|
||||||
|
int2_grad1_u12_bimo_t(ipoint,3,j,i) = tmp(j,i,ipoint,3)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END DO
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
deallocate(tmp)
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
allocate(noL_2e_gpu(mo_num,mo_num,mo_num,mo_num))
|
||||||
|
|
||||||
|
call cutc_no_2e(n_points_final_grid, mo_num, elec_alpha_num, elec_beta_num, &
|
||||||
|
final_weight_at_r_vector(1), &
|
||||||
|
mos_l_in_r_array_transp(1,1), mos_r_in_r_array_transp(1,1), &
|
||||||
|
int2_grad1_u12_bimo_t(1,1,1,1), noL_2e_gpu(1,1,1,1))
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
allocate(noL_2e(mo_num,mo_num,mo_num,mo_num))
|
||||||
|
|
||||||
|
call provide_no_2e(n_points_final_grid, mo_num, elec_alpha_num, elec_beta_num, &
|
||||||
|
final_weight_at_r_vector(1), &
|
||||||
|
mos_l_in_r_array_transp(1,1), mos_r_in_r_array_transp(1,1), &
|
||||||
|
int2_grad1_u12_bimo_t(1,1,1,1), noL_2e(1,1,1,1))
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
deallocate(int2_grad1_u12_bimo_t)
|
||||||
|
|
||||||
|
acc_thr = 1d-12
|
||||||
|
|
||||||
|
print *, ' precision on noL_2e '
|
||||||
|
err_tot = 0.d0
|
||||||
|
nrm_tot = 0.d0
|
||||||
|
do i = 1, mo_num
|
||||||
|
do j = 1, mo_num
|
||||||
|
do k = 1, mo_num
|
||||||
|
do l = 1, mo_num
|
||||||
|
err_loc = dabs(noL_2e(l,k,j,i) - noL_2e_gpu(l,k,j,i))
|
||||||
|
if(err_loc > acc_thr) then
|
||||||
|
print*, " error on", l, k, j, i
|
||||||
|
print*, " CPU res", noL_2e (l,k,j,i)
|
||||||
|
print*, " GPU res", noL_2e_gpu(l,k,j,i)
|
||||||
|
stop
|
||||||
|
endif
|
||||||
|
err_tot = err_tot + err_loc
|
||||||
|
nrm_tot = nrm_tot + dabs(noL_2e(l,k,j,i))
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
print *, ' absolute accuracy on noL_2e (%) =', 100.d0 * err_tot / nrm_tot
|
||||||
|
|
||||||
|
deallocate(noL_2e)
|
||||||
|
deallocate(noL_2e_gpu)
|
||||||
|
|
||||||
|
|
||||||
|
return
|
||||||
|
|
||||||
|
end
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
subroutine deb_no_2e_gpu_tmp()
|
||||||
|
|
||||||
|
use cutc_module
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
|
||||||
|
integer :: i, j, k, l, m, ipoint
|
||||||
|
double precision :: acc_thr, err_tot, nrm_tot, err_loc
|
||||||
|
double precision, allocatable :: int2_grad1_u12_ao(:,:,:,:)
|
||||||
|
double precision, allocatable :: tmp(:,:,:,:)
|
||||||
|
double precision, allocatable :: int2_grad1_u12_bimo_t(:,:,:,:)
|
||||||
|
double precision, allocatable :: tmpO(:), tmpO_gpu(:)
|
||||||
|
double precision, allocatable :: tmpJ(:,:), tmpJ_gpu(:,:)
|
||||||
|
double precision, allocatable :: tmpA(:,:,:), tmpA_gpu(:,:,:)
|
||||||
|
double precision, allocatable :: tmpB(:,:,:), tmpB_gpu(:,:,:)
|
||||||
|
double precision, allocatable :: tmpC(:,:,:,:), tmpC_gpu(:,:,:,:)
|
||||||
|
double precision, allocatable :: tmpD(:,:,:,:), tmpD_gpu(:,:,:,:)
|
||||||
|
double precision, allocatable :: tmpE(:,:,:,:), tmpE_gpu(:,:,:,:)
|
||||||
|
double precision, allocatable :: noL_2e(:,:,:,:), noL_2e_gpu(:,:,:,:)
|
||||||
|
|
||||||
|
|
||||||
|
PROVIDE mo_l_coef mo_r_coef
|
||||||
|
PROVIDE mos_l_in_r_array_transp mos_r_in_r_array_transp
|
||||||
|
|
||||||
|
|
||||||
|
allocate(int2_grad1_u12_ao(ao_num,ao_num,n_points_final_grid,3))
|
||||||
|
print*, ' Reading int2_grad1_u12_ao from ', trim(ezfio_filename) // '/work/int2_grad1_u12_ao'
|
||||||
|
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/int2_grad1_u12_ao', action="read")
|
||||||
|
read(11) int2_grad1_u12_ao
|
||||||
|
close(11)
|
||||||
|
|
||||||
|
allocate(tmp(mo_num,mo_num,n_points_final_grid,3))
|
||||||
|
allocate(int2_grad1_u12_bimo_t(n_points_final_grid,3,mo_num,mo_num))
|
||||||
|
|
||||||
|
!$OMP PARALLEL &
|
||||||
|
!$OMP DEFAULT (NONE) &
|
||||||
|
!$OMP PRIVATE (ipoint) &
|
||||||
|
!$OMP SHARED (ao_num, mo_num, n_points_final_grid, int2_grad1_u12_ao, tmp)
|
||||||
|
!$OMP DO SCHEDULE (dynamic)
|
||||||
|
do ipoint = 1, n_points_final_grid
|
||||||
|
call ao_to_mo_bi_ortho(int2_grad1_u12_ao(1,1,ipoint,1), ao_num, tmp(1,1,ipoint,1), mo_num)
|
||||||
|
call ao_to_mo_bi_ortho(int2_grad1_u12_ao(1,1,ipoint,2), ao_num, tmp(1,1,ipoint,2), mo_num)
|
||||||
|
call ao_to_mo_bi_ortho(int2_grad1_u12_ao(1,1,ipoint,3), ao_num, tmp(1,1,ipoint,3), mo_num)
|
||||||
|
enddo
|
||||||
|
!$OMP END DO
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
deallocate(int2_grad1_u12_ao)
|
||||||
|
|
||||||
|
!$OMP PARALLEL &
|
||||||
|
!$OMP DEFAULT (NONE) &
|
||||||
|
!$OMP PRIVATE (i, j, ipoint) &
|
||||||
|
!$OMP SHARED (mo_num, n_points_final_grid, tmp, int2_grad1_u12_bimo_t)
|
||||||
|
!$OMP DO COLLAPSE(2) SCHEDULE (dynamic)
|
||||||
|
do ipoint = 1, n_points_final_grid
|
||||||
|
do i = 1, mo_num
|
||||||
|
do j = 1, mo_num
|
||||||
|
int2_grad1_u12_bimo_t(ipoint,1,j,i) = tmp(j,i,ipoint,1)
|
||||||
|
int2_grad1_u12_bimo_t(ipoint,2,j,i) = tmp(j,i,ipoint,2)
|
||||||
|
int2_grad1_u12_bimo_t(ipoint,3,j,i) = tmp(j,i,ipoint,3)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END DO
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
deallocate(tmp)
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
allocate(tmpO_gpu(n_points_final_grid))
|
||||||
|
allocate(tmpJ_gpu(n_points_final_grid,3))
|
||||||
|
allocate(tmpA_gpu(n_points_final_grid,3,mo_num))
|
||||||
|
allocate(tmpB_gpu(n_points_final_grid,3,mo_num))
|
||||||
|
allocate(tmpC_gpu(n_points_final_grid,4,mo_num,mo_num))
|
||||||
|
allocate(tmpD_gpu(n_points_final_grid,4,mo_num,mo_num))
|
||||||
|
allocate(tmpE_gpu(mo_num,mo_num,mo_num,mo_num))
|
||||||
|
allocate(noL_2e_gpu(mo_num,mo_num,mo_num,mo_num))
|
||||||
|
|
||||||
|
call deb_no_2e(n_points_final_grid, mo_num, elec_alpha_num, elec_beta_num, &
|
||||||
|
final_weight_at_r_vector(1), &
|
||||||
|
mos_l_in_r_array_transp(1,1), mos_r_in_r_array_transp(1,1), &
|
||||||
|
int2_grad1_u12_bimo_t(1,1,1,1), &
|
||||||
|
tmpO_gpu(1), tmpJ_gpu(1,1), tmpA_gpu(1,1,1), tmpB_gpu(1,1,1), &
|
||||||
|
tmpC_gpu(1,1,1,1), tmpD_gpu(1,1,1,1), tmpE_gpu(1,1,1,1), &
|
||||||
|
noL_2e_gpu(1,1,1,1))
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
allocate(tmpO(n_points_final_grid))
|
||||||
|
allocate(tmpJ(n_points_final_grid,3))
|
||||||
|
allocate(tmpA(n_points_final_grid,3,mo_num))
|
||||||
|
allocate(tmpB(n_points_final_grid,3,mo_num))
|
||||||
|
allocate(tmpC(n_points_final_grid,4,mo_num,mo_num))
|
||||||
|
allocate(tmpD(n_points_final_grid,4,mo_num,mo_num))
|
||||||
|
allocate(tmpE(mo_num,mo_num,mo_num,mo_num))
|
||||||
|
allocate(noL_2e(mo_num,mo_num,mo_num,mo_num))
|
||||||
|
|
||||||
|
call provide_no_2e_tmp(n_points_final_grid, mo_num, elec_alpha_num, elec_beta_num, &
|
||||||
|
final_weight_at_r_vector(1), &
|
||||||
|
mos_l_in_r_array_transp(1,1), mos_r_in_r_array_transp(1,1), &
|
||||||
|
int2_grad1_u12_bimo_t(1,1,1,1), &
|
||||||
|
tmpO(1), tmpJ(1,1), tmpA(1,1,1), tmpB(1,1,1), &
|
||||||
|
tmpC(1,1,1,1), tmpD(1,1,1,1), tmpE(1,1,1,1), &
|
||||||
|
noL_2e(1,1,1,1))
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
deallocate(int2_grad1_u12_bimo_t)
|
||||||
|
|
||||||
|
acc_thr = 1d-12
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
err_tot = 0.d0
|
||||||
|
nrm_tot = 0.d0
|
||||||
|
do ipoint = 1, n_points_final_grid
|
||||||
|
err_loc = dabs(tmpO(ipoint) - tmpO_gpu(ipoint))
|
||||||
|
if(err_loc > acc_thr) then
|
||||||
|
print*, " error on", ipoint
|
||||||
|
print*, " CPU res", tmpO (ipoint)
|
||||||
|
print*, " GPU res", tmpO_gpu(ipoint)
|
||||||
|
stop
|
||||||
|
endif
|
||||||
|
err_tot = err_tot + err_loc
|
||||||
|
nrm_tot = nrm_tot + dabs(tmpO(ipoint))
|
||||||
|
enddo
|
||||||
|
print *, ' absolute accuracy on tmpO (%) =', 100.d0 * err_tot / nrm_tot
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
err_tot = 0.d0
|
||||||
|
nrm_tot = 0.d0
|
||||||
|
do m = 1, 3
|
||||||
|
do ipoint = 1, n_points_final_grid
|
||||||
|
err_loc = dabs(tmpJ(ipoint,m) - tmpJ_gpu(ipoint,m))
|
||||||
|
if(err_loc > acc_thr) then
|
||||||
|
print*, " error on", ipoint, m
|
||||||
|
print*, " CPU res", tmpJ (ipoint,m)
|
||||||
|
print*, " GPU res", tmpJ_gpu(ipoint,m)
|
||||||
|
stop
|
||||||
|
endif
|
||||||
|
err_tot = err_tot + err_loc
|
||||||
|
nrm_tot = nrm_tot + dabs(tmpJ(ipoint,m))
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
print *, ' absolute accuracy on tmpJ (%) =', 100.d0 * err_tot / nrm_tot
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
err_tot = 0.d0
|
||||||
|
nrm_tot = 0.d0
|
||||||
|
do i = 1, mo_num
|
||||||
|
do m = 1, 3
|
||||||
|
do ipoint = 1, n_points_final_grid
|
||||||
|
err_loc = dabs(tmpA(ipoint,m,i) - tmpA_gpu(ipoint,m,i))
|
||||||
|
if(err_loc > acc_thr) then
|
||||||
|
print*, " error on", ipoint, m, i
|
||||||
|
print*, " CPU res", tmpA (ipoint,m,i)
|
||||||
|
print*, " GPU res", tmpA_gpu(ipoint,m,i)
|
||||||
|
stop
|
||||||
|
endif
|
||||||
|
err_tot = err_tot + err_loc
|
||||||
|
nrm_tot = nrm_tot + dabs(tmpA(ipoint,m,i))
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
print *, ' absolute accuracy on tmpA (%) =', 100.d0 * err_tot / nrm_tot
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
err_tot = 0.d0
|
||||||
|
nrm_tot = 0.d0
|
||||||
|
do i = 1, mo_num
|
||||||
|
do m = 1, 3
|
||||||
|
do ipoint = 1, n_points_final_grid
|
||||||
|
err_loc = dabs(tmpB(ipoint,m,i) - tmpB_gpu(ipoint,m,i))
|
||||||
|
if(err_loc > acc_thr) then
|
||||||
|
print*, " error on", ipoint, m, i
|
||||||
|
print*, " CPU res", tmpB (ipoint,m,i)
|
||||||
|
print*, " GPU res", tmpB_gpu(ipoint,m,i)
|
||||||
|
stop
|
||||||
|
endif
|
||||||
|
err_tot = err_tot + err_loc
|
||||||
|
nrm_tot = nrm_tot + dabs(tmpB(ipoint,m,i))
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
print *, ' absolute accuracy on tmpB (%) =', 100.d0 * err_tot / nrm_tot
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
err_tot = 0.d0
|
||||||
|
nrm_tot = 0.d0
|
||||||
|
do i = 1, mo_num
|
||||||
|
do j = 1, mo_num
|
||||||
|
do m = 1, 3
|
||||||
|
do ipoint = 1, n_points_final_grid
|
||||||
|
err_loc = dabs(tmpC(ipoint,m,i,j) - tmpC_gpu(ipoint,m,i,j))
|
||||||
|
if(err_loc > acc_thr) then
|
||||||
|
print*, " error on", ipoint, m, i, j
|
||||||
|
print*, " CPU res", tmpC (ipoint,m,i,j)
|
||||||
|
print*, " GPU res", tmpC_gpu(ipoint,m,i,j)
|
||||||
|
stop
|
||||||
|
endif
|
||||||
|
err_tot = err_tot + err_loc
|
||||||
|
nrm_tot = nrm_tot + dabs(tmpC(ipoint,m,i,j))
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
print *, ' absolute accuracy on tmpC (%) =', 100.d0 * err_tot / nrm_tot
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
err_tot = 0.d0
|
||||||
|
nrm_tot = 0.d0
|
||||||
|
do i = 1, mo_num
|
||||||
|
do j = 1, mo_num
|
||||||
|
do m = 1, 3
|
||||||
|
do ipoint = 1, n_points_final_grid
|
||||||
|
err_loc = dabs(tmpD(ipoint,m,i,j) - tmpD_gpu(ipoint,m,i,j))
|
||||||
|
if(err_loc > acc_thr) then
|
||||||
|
print*, " error on", ipoint, m, i, j
|
||||||
|
print*, " CPU res", tmpD (ipoint,m,i,j)
|
||||||
|
print*, " GPU res", tmpD_gpu(ipoint,m,i,j)
|
||||||
|
stop
|
||||||
|
endif
|
||||||
|
err_tot = err_tot + err_loc
|
||||||
|
nrm_tot = nrm_tot + dabs(tmpD(ipoint,m,i,j))
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
print *, ' absolute accuracy on tmpD (%) =', 100.d0 * err_tot / nrm_tot
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
err_tot = 0.d0
|
||||||
|
nrm_tot = 0.d0
|
||||||
|
do i = 1, mo_num
|
||||||
|
do j = 1, mo_num
|
||||||
|
do k = 1, mo_num
|
||||||
|
do l = 1, mo_num
|
||||||
|
err_loc = dabs(tmpE(l,k,j,i) - tmpE_gpu(l,k,j,i))
|
||||||
|
if(err_loc > acc_thr) then
|
||||||
|
print*, " error on", l, k, j, i
|
||||||
|
print*, " CPU res", tmpE (l,k,j,i)
|
||||||
|
print*, " GPU res", tmpE_gpu(l,k,j,i)
|
||||||
|
stop
|
||||||
|
endif
|
||||||
|
err_tot = err_tot + err_loc
|
||||||
|
nrm_tot = nrm_tot + dabs(tmpE(l,k,j,i))
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
print *, ' absolute accuracy on tmpE (%) =', 100.d0 * err_tot / nrm_tot
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
err_tot = 0.d0
|
||||||
|
nrm_tot = 0.d0
|
||||||
|
do i = 1, mo_num
|
||||||
|
do j = 1, mo_num
|
||||||
|
do k = 1, mo_num
|
||||||
|
do l = 1, mo_num
|
||||||
|
err_loc = dabs(noL_2e(l,k,j,i) - noL_2e_gpu(l,k,j,i))
|
||||||
|
if(err_loc > acc_thr) then
|
||||||
|
print*, " error on", l, k, j, i
|
||||||
|
print*, " CPU res", noL_2e (l,k,j,i)
|
||||||
|
print*, " GPU res", noL_2e_gpu(l,k,j,i)
|
||||||
|
stop
|
||||||
|
endif
|
||||||
|
err_tot = err_tot + err_loc
|
||||||
|
nrm_tot = nrm_tot + dabs(noL_2e(l,k,j,i))
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
print *, ' absolute accuracy on noL_2e (%) =', 100.d0 * err_tot / nrm_tot
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
deallocate(tmpO, tmpO_gpu)
|
||||||
|
deallocate(tmpJ, tmpJ_gpu)
|
||||||
|
deallocate(tmpA, tmpA_gpu)
|
||||||
|
deallocate(tmpB, tmpB_gpu)
|
||||||
|
deallocate(tmpC, tmpC_gpu)
|
||||||
|
deallocate(tmpD, tmpD_gpu)
|
||||||
|
deallocate(tmpE, tmpE_gpu)
|
||||||
|
deallocate(noL_2e, noL_2e_gpu)
|
||||||
|
|
||||||
|
return
|
||||||
|
end
|
||||||
|
|
||||||
|
|
||||||
@ -36,289 +36,12 @@ subroutine main()
|
|||||||
|
|
||||||
implicit none
|
implicit none
|
||||||
|
|
||||||
call deb_int_2e_ao_gpu()
|
!call deb_int_2e_ao_gpu()
|
||||||
|
!call deb_no_2e_gpu_tmp()
|
||||||
|
call deb_no_2e_gpu()
|
||||||
|
|
||||||
return
|
return
|
||||||
end
|
end
|
||||||
|
|
||||||
! ---
|
! ---
|
||||||
|
|
||||||
subroutine deb_int_2e_ao_gpu()
|
|
||||||
|
|
||||||
use cutc_module
|
|
||||||
|
|
||||||
implicit none
|
|
||||||
|
|
||||||
integer :: m
|
|
||||||
integer :: i, j, k, l
|
|
||||||
integer :: ipoint, jpoint
|
|
||||||
|
|
||||||
double precision :: weight1, ao_i_r, ao_k_r
|
|
||||||
|
|
||||||
double precision :: acc_thr, err_tot, nrm_tot, err_loc
|
|
||||||
|
|
||||||
double precision :: time0, time1
|
|
||||||
double precision :: cpu_time0, cpu_time1
|
|
||||||
double precision :: cpu_ttime0, cpu_ttime1
|
|
||||||
double precision :: tt1, tt2
|
|
||||||
|
|
||||||
double precision, allocatable :: rn(:,:), aos_data1(:,:,:), aos_data2(:,:,:)
|
|
||||||
double precision, allocatable :: grad1_u12(:,:,:), int_fct_long_range(:,:,:), c_mat(:,:,:)
|
|
||||||
double precision, allocatable :: int2_grad1_u12_ao(:,:,:,:)
|
|
||||||
double precision, allocatable :: int2_grad1_u12_ao_gpu(:,:,:,:)
|
|
||||||
double precision, allocatable :: int_2e_ao(:,:,:,:)
|
|
||||||
double precision, allocatable :: int_2e_ao_gpu(:,:,:,:)
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
call wall_time(time0)
|
|
||||||
print*, ' start deb_int_2e_ao_gpu'
|
|
||||||
|
|
||||||
|
|
||||||
! ---
|
|
||||||
|
|
||||||
allocate(rn(3,nucl_num))
|
|
||||||
allocate(aos_data1(n_points_final_grid,ao_num,4))
|
|
||||||
allocate(aos_data2(n_points_extra_final_grid,ao_num,4))
|
|
||||||
|
|
||||||
do k = 1, nucl_num
|
|
||||||
rn(1,k) = nucl_coord(k,1)
|
|
||||||
rn(2,k) = nucl_coord(k,2)
|
|
||||||
rn(3,k) = nucl_coord(k,3)
|
|
||||||
enddo
|
|
||||||
|
|
||||||
do k = 1, ao_num
|
|
||||||
do ipoint = 1, n_points_final_grid
|
|
||||||
aos_data1(ipoint,k,1) = aos_in_r_array(k,ipoint)
|
|
||||||
aos_data1(ipoint,k,2) = aos_grad_in_r_array(k,ipoint,1)
|
|
||||||
aos_data1(ipoint,k,3) = aos_grad_in_r_array(k,ipoint,2)
|
|
||||||
aos_data1(ipoint,k,4) = aos_grad_in_r_array(k,ipoint,3)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
|
|
||||||
do k = 1, ao_num
|
|
||||||
do ipoint = 1, n_points_extra_final_grid
|
|
||||||
aos_data2(ipoint,k,1) = aos_in_r_array_extra(k,ipoint)
|
|
||||||
aos_data2(ipoint,k,2) = aos_grad_in_r_array_extra(k,ipoint,1)
|
|
||||||
aos_data2(ipoint,k,3) = aos_grad_in_r_array_extra(k,ipoint,2)
|
|
||||||
aos_data2(ipoint,k,4) = aos_grad_in_r_array_extra(k,ipoint,3)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
|
|
||||||
! ---
|
|
||||||
|
|
||||||
integer :: nB
|
|
||||||
integer :: sB
|
|
||||||
|
|
||||||
PROVIDE nxBlocks nyBlocks nzBlocks
|
|
||||||
PROVIDE blockxSize blockySize blockzSize
|
|
||||||
|
|
||||||
sB = 32
|
|
||||||
nB = (n_points_final_grid + sB - 1) / sB
|
|
||||||
|
|
||||||
call ezfio_set_tc_int_blockxSize(sB)
|
|
||||||
call ezfio_set_tc_int_nxBlocks(nB)
|
|
||||||
|
|
||||||
allocate(int2_grad1_u12_ao_gpu(ao_num,ao_num,n_points_final_grid,3))
|
|
||||||
allocate(int_2e_ao_gpu(ao_num,ao_num,ao_num,ao_num))
|
|
||||||
|
|
||||||
call deb_int_2e_ao(nxBlocks, nyBlocks, nzBlocks, blockxSize, blockySize, blockzSize, &
|
|
||||||
n_points_final_grid, n_points_extra_final_grid, ao_num, nucl_num, jBH_size, &
|
|
||||||
final_grid_points, final_weight_at_r_vector, &
|
|
||||||
final_grid_points_extra, final_weight_at_r_vector_extra, &
|
|
||||||
rn, aos_data1, aos_data2, jBH_c, jBH_m, jBH_n, jBH_o, &
|
|
||||||
int2_grad1_u12_ao_gpu, int_2e_ao_gpu)
|
|
||||||
|
|
||||||
! ---
|
|
||||||
|
|
||||||
allocate(int_fct_long_range(n_points_extra_final_grid,ao_num,ao_num))
|
|
||||||
allocate(grad1_u12(n_points_extra_final_grid,n_points_final_grid,4))
|
|
||||||
allocate(c_mat(n_points_final_grid,ao_num,ao_num))
|
|
||||||
allocate(int2_grad1_u12_ao(ao_num,ao_num,n_points_final_grid,4))
|
|
||||||
allocate(int_2e_ao(ao_num,ao_num,ao_num,ao_num))
|
|
||||||
|
|
||||||
call wall_time(cpu_time0)
|
|
||||||
|
|
||||||
call wall_time(cpu_ttime0)
|
|
||||||
!$OMP PARALLEL &
|
|
||||||
!$OMP DEFAULT (NONE) &
|
|
||||||
!$OMP PRIVATE (j, i, jpoint) &
|
|
||||||
!$OMP SHARED (int_fct_long_range, ao_num, n_points_extra_final_grid, final_weight_at_r_vector_extra, aos_in_r_array_extra_transp)
|
|
||||||
!$OMP DO SCHEDULE (static)
|
|
||||||
do j = 1, ao_num
|
|
||||||
do i = 1, ao_num
|
|
||||||
do jpoint = 1, n_points_extra_final_grid
|
|
||||||
int_fct_long_range(jpoint,i,j) = final_weight_at_r_vector_extra(jpoint) * aos_in_r_array_extra_transp(jpoint,i) * aos_in_r_array_extra_transp(jpoint,j)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
!$OMP END DO
|
|
||||||
!$OMP END PARALLEL
|
|
||||||
call wall_time(cpu_ttime1)
|
|
||||||
write(*,"(A,2X,F15.7)") ' wall time for int_long_range (sec) = ', (cpu_ttime1 - cpu_ttime0)
|
|
||||||
|
|
||||||
|
|
||||||
call wall_time(cpu_ttime0)
|
|
||||||
!$OMP PARALLEL &
|
|
||||||
!$OMP DEFAULT (NONE) &
|
|
||||||
!$OMP PRIVATE (ipoint) &
|
|
||||||
!$OMP SHARED (n_points_final_grid, n_points_extra_final_grid, grad1_u12)
|
|
||||||
!$OMP DO
|
|
||||||
do ipoint = 1, n_points_final_grid
|
|
||||||
call get_grad1_u12_for_tc(ipoint, n_points_extra_final_grid, grad1_u12(1,ipoint,1) &
|
|
||||||
, grad1_u12(1,ipoint,2) &
|
|
||||||
, grad1_u12(1,ipoint,3) &
|
|
||||||
, grad1_u12(1,ipoint,4) )
|
|
||||||
enddo
|
|
||||||
!$OMP END DO
|
|
||||||
!$OMP END PARALLEL
|
|
||||||
call wall_time(cpu_ttime1)
|
|
||||||
write(*,"(A,2X,F15.7)") ' wall time for tc_int_bh (sec) = ', (cpu_ttime1 - cpu_ttime0)
|
|
||||||
|
|
||||||
|
|
||||||
call wall_time(cpu_ttime0)
|
|
||||||
do m = 1, 4
|
|
||||||
call dgemm("T", "N", ao_num*ao_num, n_points_final_grid, n_points_extra_final_grid, 1.d0 &
|
|
||||||
, int_fct_long_range(1,1,1), n_points_extra_final_grid, grad1_u12(1,1,m), n_points_extra_final_grid &
|
|
||||||
, 0.d0, int2_grad1_u12_ao(1,1,1,m), ao_num*ao_num)
|
|
||||||
enddo
|
|
||||||
call wall_time(cpu_ttime1)
|
|
||||||
write(*,"(A,2X,F15.7)") ' wall time for DGEMM of integ over r2 (sec) = ', (cpu_ttime1 - cpu_ttime0)
|
|
||||||
|
|
||||||
|
|
||||||
call wall_time(cpu_ttime0)
|
|
||||||
!$OMP PARALLEL &
|
|
||||||
!$OMP DEFAULT (NONE) &
|
|
||||||
!$OMP PRIVATE (i, k, ipoint) &
|
|
||||||
!$OMP SHARED (aos_in_r_array_transp, c_mat, ao_num, n_points_final_grid, final_weight_at_r_vector)
|
|
||||||
!$OMP DO SCHEDULE (static)
|
|
||||||
do i = 1, ao_num
|
|
||||||
do k = 1, ao_num
|
|
||||||
do ipoint = 1, n_points_final_grid
|
|
||||||
c_mat(ipoint,k,i) = final_weight_at_r_vector(ipoint) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,k)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
!$OMP END DO
|
|
||||||
!$OMP END PARALLEL
|
|
||||||
call wall_time(cpu_ttime1)
|
|
||||||
write(*,"(A,2X,F15.7)") ' wall time of Hermitian part (sec) = ', (cpu_ttime1 - cpu_ttime0)
|
|
||||||
|
|
||||||
|
|
||||||
call wall_time(cpu_ttime0)
|
|
||||||
call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
|
|
||||||
, int2_grad1_u12_ao(1,1,1,4), ao_num*ao_num, c_mat(1,1,1), n_points_final_grid &
|
|
||||||
, 0.d0, int_2e_ao(1,1,1,1), ao_num*ao_num)
|
|
||||||
call wall_time(cpu_ttime1)
|
|
||||||
write(*,"(A,2X,F15.7)") ' wall time for DGEMM of Hermitian part (sec) = ', (cpu_ttime1 - cpu_ttime0)
|
|
||||||
|
|
||||||
|
|
||||||
tt1 = 0.d0
|
|
||||||
tt2 = 0.d0
|
|
||||||
do m = 1, 3
|
|
||||||
|
|
||||||
call wall_time(cpu_ttime0)
|
|
||||||
!$OMP PARALLEL &
|
|
||||||
!$OMP DEFAULT (NONE) &
|
|
||||||
!$OMP PRIVATE (i, k, ipoint, weight1, ao_i_r, ao_k_r) &
|
|
||||||
!$OMP SHARED (aos_in_r_array_transp, aos_grad_in_r_array_transp_bis, c_mat, &
|
|
||||||
!$OMP ao_num, n_points_final_grid, final_weight_at_r_vector, m)
|
|
||||||
!$OMP DO SCHEDULE (static)
|
|
||||||
do i = 1, ao_num
|
|
||||||
do k = 1, ao_num
|
|
||||||
do ipoint = 1, n_points_final_grid
|
|
||||||
|
|
||||||
weight1 = final_weight_at_r_vector(ipoint)
|
|
||||||
ao_i_r = aos_in_r_array_transp(ipoint,i)
|
|
||||||
ao_k_r = aos_in_r_array_transp(ipoint,k)
|
|
||||||
|
|
||||||
c_mat(ipoint,k,i) = weight1 * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,m) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,m))
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
!$OMP END DO
|
|
||||||
!$OMP END PARALLEL
|
|
||||||
call wall_time(cpu_ttime1)
|
|
||||||
tt1 += cpu_ttime1 - cpu_ttime0
|
|
||||||
|
|
||||||
call wall_time(cpu_ttime0)
|
|
||||||
call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, -0.5d0 &
|
|
||||||
, int2_grad1_u12_ao(1,1,1,m), ao_num*ao_num, c_mat(1,1,1), n_points_final_grid &
|
|
||||||
, 1.d0, int_2e_ao(1,1,1,1), ao_num*ao_num)
|
|
||||||
call wall_time(cpu_ttime1)
|
|
||||||
tt2 += cpu_ttime1 - cpu_ttime0
|
|
||||||
enddo
|
|
||||||
write(*,"(A,2X,F15.7)") ' wall time of non-Hermitian part (sec) = ', tt1
|
|
||||||
write(*,"(A,2X,F15.7)") ' wall time for DGEMM of non Hermitian part (sec) = ', tt2
|
|
||||||
|
|
||||||
|
|
||||||
call wall_time(cpu_ttime0)
|
|
||||||
call sum_A_At(int_2e_ao(1,1,1,1), ao_num*ao_num)
|
|
||||||
call wall_time(cpu_ttime1)
|
|
||||||
write(*,"(A,2X,F15.7)") ' wall time of A + A.T (sec) = ', cpu_ttime1 - cpu_ttime0
|
|
||||||
|
|
||||||
|
|
||||||
call wall_time(cpu_time1)
|
|
||||||
write(*,"(A,2X,F15.7)") ' wall time on cpu (sec) = ', (cpu_time1 - cpu_time0)
|
|
||||||
|
|
||||||
! ---
|
|
||||||
|
|
||||||
acc_thr = 1d-12
|
|
||||||
|
|
||||||
print *, ' precision on int2_grad1_u12_ao '
|
|
||||||
err_tot = 0.d0
|
|
||||||
nrm_tot = 0.d0
|
|
||||||
do m = 1, 3
|
|
||||||
do ipoint = 1, n_points_final_grid
|
|
||||||
do j = 1, ao_num
|
|
||||||
do i = 1, ao_num
|
|
||||||
err_loc = dabs(int2_grad1_u12_ao(i,j,ipoint,m) - int2_grad1_u12_ao_gpu(i,j,ipoint,m))
|
|
||||||
if(err_loc > acc_thr) then
|
|
||||||
print*, " error on", i, j, ipoint, m
|
|
||||||
print*, " CPU res", int2_grad1_u12_ao (i,j,ipoint,m)
|
|
||||||
print*, " GPU res", int2_grad1_u12_ao_gpu(i,j,ipoint,m)
|
|
||||||
stop
|
|
||||||
endif
|
|
||||||
err_tot = err_tot + err_loc
|
|
||||||
nrm_tot = nrm_tot + dabs(int2_grad1_u12_ao(i,j,ipoint,m))
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
print *, ' absolute accuracy on int2_grad1_u12_ao (%) =', 100.d0 * err_tot / nrm_tot
|
|
||||||
|
|
||||||
|
|
||||||
print *, ' precision on int_2e_ao '
|
|
||||||
err_tot = 0.d0
|
|
||||||
nrm_tot = 0.d0
|
|
||||||
do i = 1, ao_num
|
|
||||||
do j = 1, ao_num
|
|
||||||
do k = 1, ao_num
|
|
||||||
do l = 1, ao_num
|
|
||||||
err_loc = dabs(int_2e_ao(l,k,j,i) - int_2e_ao_gpu(l,k,j,i))
|
|
||||||
if(err_loc > acc_thr) then
|
|
||||||
print*, " error on", l, k, j, i
|
|
||||||
print*, " CPU res", int_2e_ao (l,k,j,i)
|
|
||||||
print*, " GPU res", int_2e_ao_gpu(l,k,j,i)
|
|
||||||
stop
|
|
||||||
endif
|
|
||||||
err_tot = err_tot + err_loc
|
|
||||||
nrm_tot = nrm_tot + dabs(int_2e_ao(l,k,j,i))
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
print *, ' absolute accuracy on int_2e_ao (%) =', 100.d0 * err_tot / nrm_tot
|
|
||||||
|
|
||||||
! ---
|
|
||||||
|
|
||||||
deallocate(int_fct_long_range, grad1_u12, c_mat)
|
|
||||||
deallocate(int_2e_ao, int2_grad1_u12_ao)
|
|
||||||
deallocate(int_2e_ao_gpu, int2_grad1_u12_ao_gpu)
|
|
||||||
deallocate(rn, aos_data1, aos_data2)
|
|
||||||
|
|
||||||
call wall_time(time1)
|
|
||||||
write(*,"(A,2X,F15.7)") ' wall time for deb_int_2e_ao_gpu (sec) = ', (time1 - time0)
|
|
||||||
|
|
||||||
return
|
|
||||||
end
|
|
||||||
|
|||||||
@ -14,5 +14,5 @@ source config/env.rc
|
|||||||
make
|
make
|
||||||
cd ..
|
cd ..
|
||||||
|
|
||||||
ln -s ${PWD}/CuTC/build/libtc_int_cu.so ${QP_ROOT}/lib
|
ln -s ${PWD}/CuTC/build/libcutcint.so ${QP_ROOT}/lib
|
||||||
|
|
||||||
|
|||||||
412
plugins/local/tc_int/no_0e.irp.f
Normal file
412
plugins/local/tc_int/no_0e.irp.f
Normal file
@ -0,0 +1,412 @@
|
|||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
subroutine provide_no_0e(n_grid, n_mo, ne_a, ne_b, wr1, mos_l_in_r, mos_r_in_r, int2_grad1_u12, noL_0e)
|
||||||
|
|
||||||
|
BEGIN_DOC
|
||||||
|
!
|
||||||
|
! < Phi_left | L | Phi_right >
|
||||||
|
!
|
||||||
|
END_DOC
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
|
||||||
|
integer, intent(in) :: n_grid, n_mo
|
||||||
|
integer, intent(in) :: ne_a, ne_b
|
||||||
|
double precision, intent(in) :: wr1(n_grid)
|
||||||
|
double precision, intent(in) :: mos_l_in_r(n_grid,n_mo)
|
||||||
|
double precision, intent(in) :: mos_r_in_r(n_grid,n_mo)
|
||||||
|
double precision, intent(in) :: int2_grad1_u12(n_grid,3,n_mo,n_mo)
|
||||||
|
double precision, intent(out) :: noL_0e
|
||||||
|
|
||||||
|
integer :: i, j, k, ipoint
|
||||||
|
double precision :: t0, t1
|
||||||
|
double precision, allocatable :: tmp(:)
|
||||||
|
double precision, allocatable :: tmp_L(:,:), tmp_R(:,:)
|
||||||
|
double precision, allocatable :: tmp_M(:,:), tmp_S(:), tmp_O(:), tmp_J(:,:)
|
||||||
|
double precision, allocatable :: tmp_M_priv(:,:), tmp_S_priv(:), tmp_O_priv(:), tmp_J_priv(:,:)
|
||||||
|
|
||||||
|
|
||||||
|
if(ne_a .eq. ne_b) then
|
||||||
|
|
||||||
|
allocate(tmp(ne_b))
|
||||||
|
allocate(tmp_L(n_grid,3), tmp_R(n_grid,3))
|
||||||
|
|
||||||
|
!$OMP PARALLEL &
|
||||||
|
!$OMP DEFAULT(NONE) &
|
||||||
|
!$OMP PRIVATE(j, i, ipoint, tmp_L, tmp_R) &
|
||||||
|
!$OMP SHARED(ne_b, n_grid, &
|
||||||
|
!$OMP mos_l_in_r, mos_r_in_r, wr1, &
|
||||||
|
!$OMP int2_grad1_u12, tmp)
|
||||||
|
|
||||||
|
!$OMP DO
|
||||||
|
do j = 1, ne_b
|
||||||
|
|
||||||
|
tmp_L = 0.d0
|
||||||
|
tmp_R = 0.d0
|
||||||
|
do i = 1, ne_b
|
||||||
|
do ipoint = 1, n_grid
|
||||||
|
|
||||||
|
tmp_L(ipoint,1) = tmp_L(ipoint,1) + int2_grad1_u12(ipoint,1,j,i) * mos_l_in_r(ipoint,i)
|
||||||
|
tmp_L(ipoint,2) = tmp_L(ipoint,2) + int2_grad1_u12(ipoint,2,j,i) * mos_l_in_r(ipoint,i)
|
||||||
|
tmp_L(ipoint,3) = tmp_L(ipoint,3) + int2_grad1_u12(ipoint,3,j,i) * mos_l_in_r(ipoint,i)
|
||||||
|
|
||||||
|
tmp_R(ipoint,1) = tmp_R(ipoint,1) + int2_grad1_u12(ipoint,1,i,j) * mos_r_in_r(ipoint,i)
|
||||||
|
tmp_R(ipoint,2) = tmp_R(ipoint,2) + int2_grad1_u12(ipoint,2,i,j) * mos_r_in_r(ipoint,i)
|
||||||
|
tmp_R(ipoint,3) = tmp_R(ipoint,3) + int2_grad1_u12(ipoint,3,i,j) * mos_r_in_r(ipoint,i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
tmp(j) = 0.d0
|
||||||
|
do ipoint = 1, n_grid
|
||||||
|
tmp(j) = tmp(j) + wr1(ipoint) * (tmp_L(ipoint,1)*tmp_R(ipoint,1) + tmp_L(ipoint,2)*tmp_R(ipoint,2) + tmp_L(ipoint,3)*tmp_R(ipoint,3))
|
||||||
|
enddo
|
||||||
|
enddo ! j
|
||||||
|
!$OMP END DO
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
noL_0e = -2.d0 * sum(tmp)
|
||||||
|
|
||||||
|
deallocate(tmp)
|
||||||
|
deallocate(tmp_L, tmp_R)
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
allocate(tmp_O(n_grid), tmp_J(n_grid,3))
|
||||||
|
tmp_O = 0.d0
|
||||||
|
tmp_J = 0.d0
|
||||||
|
|
||||||
|
!$OMP PARALLEL &
|
||||||
|
!$OMP DEFAULT(NONE) &
|
||||||
|
!$OMP PRIVATE(i, ipoint, tmp_O_priv, tmp_J_priv) &
|
||||||
|
!$OMP SHARED(ne_b, n_grid, &
|
||||||
|
!$OMP mos_l_in_r, mos_r_in_r, &
|
||||||
|
!$OMP int2_grad1_u12, tmp_O, tmp_J)
|
||||||
|
|
||||||
|
allocate(tmp_O_priv(n_grid), tmp_J_priv(n_grid,3))
|
||||||
|
tmp_O_priv = 0.d0
|
||||||
|
tmp_J_priv = 0.d0
|
||||||
|
|
||||||
|
!$OMP DO
|
||||||
|
do i = 1, ne_b
|
||||||
|
do ipoint = 1, n_grid
|
||||||
|
tmp_O_priv(ipoint) = tmp_O_priv(ipoint) + mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,i)
|
||||||
|
tmp_J_priv(ipoint,1) = tmp_J_priv(ipoint,1) + int2_grad1_u12(ipoint,1,i,i)
|
||||||
|
tmp_J_priv(ipoint,2) = tmp_J_priv(ipoint,2) + int2_grad1_u12(ipoint,2,i,i)
|
||||||
|
tmp_J_priv(ipoint,3) = tmp_J_priv(ipoint,3) + int2_grad1_u12(ipoint,3,i,i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END DO NOWAIT
|
||||||
|
|
||||||
|
!$OMP CRITICAL
|
||||||
|
tmp_O = tmp_O + tmp_O_priv
|
||||||
|
tmp_J = tmp_J + tmp_J_priv
|
||||||
|
!$OMP END CRITICAL
|
||||||
|
|
||||||
|
deallocate(tmp_O_priv, tmp_J_priv)
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
allocate(tmp_M(n_grid,3), tmp_S(n_grid))
|
||||||
|
tmp_M = 0.d0
|
||||||
|
tmp_S = 0.d0
|
||||||
|
|
||||||
|
!$OMP PARALLEL &
|
||||||
|
!$OMP DEFAULT(NONE) &
|
||||||
|
!$OMP PRIVATE(i, j, ipoint, tmp_M_priv, tmp_S_priv) &
|
||||||
|
!$OMP SHARED(ne_b, n_grid, &
|
||||||
|
!$OMP mos_l_in_r, mos_r_in_r, &
|
||||||
|
!$OMP int2_grad1_u12, tmp_M, tmp_S)
|
||||||
|
|
||||||
|
allocate(tmp_M_priv(n_grid,3), tmp_S_priv(n_grid))
|
||||||
|
tmp_M_priv = 0.d0
|
||||||
|
tmp_S_priv = 0.d0
|
||||||
|
|
||||||
|
!$OMP DO COLLAPSE(2)
|
||||||
|
do i = 1, ne_b
|
||||||
|
do j = 1, ne_b
|
||||||
|
do ipoint = 1, n_grid
|
||||||
|
|
||||||
|
tmp_M_priv(ipoint,1) = tmp_M_priv(ipoint,1) + int2_grad1_u12(ipoint,1,j,i) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,j)
|
||||||
|
tmp_M_priv(ipoint,2) = tmp_M_priv(ipoint,2) + int2_grad1_u12(ipoint,2,j,i) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,j)
|
||||||
|
tmp_M_priv(ipoint,3) = tmp_M_priv(ipoint,3) + int2_grad1_u12(ipoint,3,j,i) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,j)
|
||||||
|
|
||||||
|
tmp_S_priv(ipoint) = tmp_S_priv(ipoint) + int2_grad1_u12(ipoint,1,i,j) * int2_grad1_u12(ipoint,1,j,i) &
|
||||||
|
+ int2_grad1_u12(ipoint,2,i,j) * int2_grad1_u12(ipoint,2,j,i) &
|
||||||
|
+ int2_grad1_u12(ipoint,3,i,j) * int2_grad1_u12(ipoint,3,j,i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END DO NOWAIT
|
||||||
|
|
||||||
|
!$OMP CRITICAL
|
||||||
|
tmp_M = tmp_M + tmp_M_priv
|
||||||
|
tmp_S = tmp_S + tmp_S_priv
|
||||||
|
!$OMP END CRITICAL
|
||||||
|
|
||||||
|
deallocate(tmp_M_priv, tmp_S_priv)
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
allocate(tmp(n_grid))
|
||||||
|
|
||||||
|
do ipoint = 1, n_grid
|
||||||
|
|
||||||
|
tmp_S(ipoint) = 2.d0 * (tmp_J(ipoint,1)*tmp_J(ipoint,1) + tmp_J(ipoint,2)*tmp_J(ipoint,2) + tmp_J(ipoint,3)*tmp_J(ipoint,3)) - tmp_S(ipoint)
|
||||||
|
|
||||||
|
tmp(ipoint) = wr1(ipoint) * ( tmp_O(ipoint) * tmp_S(ipoint) &
|
||||||
|
- 2.d0 * ( tmp_J(ipoint,1) * tmp_M(ipoint,1) &
|
||||||
|
+ tmp_J(ipoint,2) * tmp_M(ipoint,2) &
|
||||||
|
+ tmp_J(ipoint,3) * tmp_M(ipoint,3)))
|
||||||
|
enddo
|
||||||
|
|
||||||
|
noL_0e = noL_0e -2.d0 * (sum(tmp))
|
||||||
|
|
||||||
|
deallocate(tmp)
|
||||||
|
|
||||||
|
else
|
||||||
|
|
||||||
|
allocate(tmp(ne_a))
|
||||||
|
allocate(tmp_L(n_grid,3), tmp_R(n_grid,3))
|
||||||
|
|
||||||
|
!$OMP PARALLEL &
|
||||||
|
!$OMP DEFAULT(NONE) &
|
||||||
|
!$OMP PRIVATE(j, i, ipoint, tmp_L, tmp_R) &
|
||||||
|
!$OMP SHARED(ne_b, ne_a, n_grid, &
|
||||||
|
!$OMP mos_l_in_r, mos_r_in_r, &
|
||||||
|
!$OMP int2_grad1_u12, tmp, wr1)
|
||||||
|
|
||||||
|
!$OMP DO
|
||||||
|
do j = 1, ne_b
|
||||||
|
|
||||||
|
tmp_L = 0.d0
|
||||||
|
tmp_R = 0.d0
|
||||||
|
do i = ne_b+1, ne_a
|
||||||
|
do ipoint = 1, n_grid
|
||||||
|
|
||||||
|
tmp_L(ipoint,1) = tmp_L(ipoint,1) + 0.5d0 * int2_grad1_u12(ipoint,1,j,i) * mos_l_in_r(ipoint,i)
|
||||||
|
tmp_L(ipoint,2) = tmp_L(ipoint,2) + 0.5d0 * int2_grad1_u12(ipoint,2,j,i) * mos_l_in_r(ipoint,i)
|
||||||
|
tmp_L(ipoint,3) = tmp_L(ipoint,3) + 0.5d0 * int2_grad1_u12(ipoint,3,j,i) * mos_l_in_r(ipoint,i)
|
||||||
|
|
||||||
|
tmp_R(ipoint,1) = tmp_R(ipoint,1) + 0.5d0 * int2_grad1_u12(ipoint,1,i,j) * mos_r_in_r(ipoint,i)
|
||||||
|
tmp_R(ipoint,2) = tmp_R(ipoint,2) + 0.5d0 * int2_grad1_u12(ipoint,2,i,j) * mos_r_in_r(ipoint,i)
|
||||||
|
tmp_R(ipoint,3) = tmp_R(ipoint,3) + 0.5d0 * int2_grad1_u12(ipoint,3,i,j) * mos_r_in_r(ipoint,i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
tmp(j) = 0.d0
|
||||||
|
do ipoint = 1, n_grid
|
||||||
|
tmp(j) = tmp(j) + wr1(ipoint) * (tmp_L(ipoint,1)*tmp_R(ipoint,1) + tmp_L(ipoint,2)*tmp_R(ipoint,2) + tmp_L(ipoint,3)*tmp_R(ipoint,3))
|
||||||
|
enddo
|
||||||
|
|
||||||
|
do i = 1, ne_b
|
||||||
|
do ipoint = 1, n_grid
|
||||||
|
|
||||||
|
tmp_L(ipoint,1) = tmp_L(ipoint,1) + int2_grad1_u12(ipoint,1,j,i) * mos_l_in_r(ipoint,i)
|
||||||
|
tmp_L(ipoint,2) = tmp_L(ipoint,2) + int2_grad1_u12(ipoint,2,j,i) * mos_l_in_r(ipoint,i)
|
||||||
|
tmp_L(ipoint,3) = tmp_L(ipoint,3) + int2_grad1_u12(ipoint,3,j,i) * mos_l_in_r(ipoint,i)
|
||||||
|
|
||||||
|
tmp_R(ipoint,1) = tmp_R(ipoint,1) + int2_grad1_u12(ipoint,1,i,j) * mos_r_in_r(ipoint,i)
|
||||||
|
tmp_R(ipoint,2) = tmp_R(ipoint,2) + int2_grad1_u12(ipoint,2,i,j) * mos_r_in_r(ipoint,i)
|
||||||
|
tmp_R(ipoint,3) = tmp_R(ipoint,3) + int2_grad1_u12(ipoint,3,i,j) * mos_r_in_r(ipoint,i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
do ipoint = 1, n_grid
|
||||||
|
tmp(j) = tmp(j) + wr1(ipoint) * (tmp_L(ipoint,1)*tmp_R(ipoint,1) + tmp_L(ipoint,2)*tmp_R(ipoint,2) + tmp_L(ipoint,3)*tmp_R(ipoint,3))
|
||||||
|
enddo
|
||||||
|
enddo ! j
|
||||||
|
!$OMP END DO
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
!$OMP PARALLEL &
|
||||||
|
!$OMP DEFAULT(NONE) &
|
||||||
|
!$OMP PRIVATE(j, i, ipoint, tmp_L, tmp_R) &
|
||||||
|
!$OMP SHARED(ne_b, ne_a, n_grid, &
|
||||||
|
!$OMP mos_l_in_r, mos_r_in_r, &
|
||||||
|
!$OMP int2_grad1_u12, tmp, wr1)
|
||||||
|
|
||||||
|
!$OMP DO
|
||||||
|
do j = ne_b+1, ne_a
|
||||||
|
|
||||||
|
tmp_L = 0.d0
|
||||||
|
tmp_R = 0.d0
|
||||||
|
do i = 1, ne_a
|
||||||
|
do ipoint = 1, n_grid
|
||||||
|
tmp_L(ipoint,1) = tmp_L(ipoint,1) + int2_grad1_u12(ipoint,1,j,i) * mos_l_in_r(ipoint,i)
|
||||||
|
tmp_L(ipoint,2) = tmp_L(ipoint,2) + int2_grad1_u12(ipoint,2,j,i) * mos_l_in_r(ipoint,i)
|
||||||
|
tmp_L(ipoint,3) = tmp_L(ipoint,3) + int2_grad1_u12(ipoint,3,j,i) * mos_l_in_r(ipoint,i)
|
||||||
|
|
||||||
|
tmp_R(ipoint,1) = tmp_R(ipoint,1) + int2_grad1_u12(ipoint,1,i,j) * mos_r_in_r(ipoint,i)
|
||||||
|
tmp_R(ipoint,2) = tmp_R(ipoint,2) + int2_grad1_u12(ipoint,2,i,j) * mos_r_in_r(ipoint,i)
|
||||||
|
tmp_R(ipoint,3) = tmp_R(ipoint,3) + int2_grad1_u12(ipoint,3,i,j) * mos_r_in_r(ipoint,i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
tmp(j) = 0.d0
|
||||||
|
do ipoint = 1, n_grid
|
||||||
|
tmp(j) = tmp(j) + 0.5d0 * wr1(ipoint) * (tmp_L(ipoint,1)*tmp_R(ipoint,1) + tmp_L(ipoint,2)*tmp_R(ipoint,2) + tmp_L(ipoint,3)*tmp_R(ipoint,3))
|
||||||
|
enddo
|
||||||
|
enddo ! j
|
||||||
|
!$OMP END DO
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
noL_0e = -2.d0 * sum(tmp)
|
||||||
|
|
||||||
|
deallocate(tmp)
|
||||||
|
deallocate(tmp_L, tmp_R)
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
allocate(tmp_O(n_grid), tmp_J(n_grid,3))
|
||||||
|
tmp_O = 0.d0
|
||||||
|
tmp_J = 0.d0
|
||||||
|
|
||||||
|
!$OMP PARALLEL &
|
||||||
|
!$OMP DEFAULT(NONE) &
|
||||||
|
!$OMP PRIVATE(i, ipoint, tmp_O_priv, tmp_J_priv) &
|
||||||
|
!$OMP SHARED(ne_b, ne_a, n_grid, &
|
||||||
|
!$OMP mos_l_in_r, mos_r_in_r, &
|
||||||
|
!$OMP int2_grad1_u12, tmp_O, tmp_J)
|
||||||
|
|
||||||
|
allocate(tmp_O_priv(n_grid), tmp_J_priv(n_grid,3))
|
||||||
|
tmp_O_priv = 0.d0
|
||||||
|
tmp_J_priv = 0.d0
|
||||||
|
|
||||||
|
!$OMP DO
|
||||||
|
do i = 1, ne_b
|
||||||
|
do ipoint = 1, n_grid
|
||||||
|
tmp_O_priv(ipoint) = tmp_O_priv(ipoint) + mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,i)
|
||||||
|
tmp_J_priv(ipoint,1) = tmp_J_priv(ipoint,1) + int2_grad1_u12(ipoint,1,i,i)
|
||||||
|
tmp_J_priv(ipoint,2) = tmp_J_priv(ipoint,2) + int2_grad1_u12(ipoint,2,i,i)
|
||||||
|
tmp_J_priv(ipoint,3) = tmp_J_priv(ipoint,3) + int2_grad1_u12(ipoint,3,i,i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END DO NOWAIT
|
||||||
|
|
||||||
|
!$OMP DO
|
||||||
|
do i = ne_b+1, ne_a
|
||||||
|
do ipoint = 1, n_grid
|
||||||
|
tmp_O_priv(ipoint) = tmp_O_priv(ipoint) + 0.5d0 * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,i)
|
||||||
|
tmp_J_priv(ipoint,1) = tmp_J_priv(ipoint,1) + 0.5d0 * int2_grad1_u12(ipoint,1,i,i)
|
||||||
|
tmp_J_priv(ipoint,2) = tmp_J_priv(ipoint,2) + 0.5d0 * int2_grad1_u12(ipoint,2,i,i)
|
||||||
|
tmp_J_priv(ipoint,3) = tmp_J_priv(ipoint,3) + 0.5d0 * int2_grad1_u12(ipoint,3,i,i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END DO NOWAIT
|
||||||
|
|
||||||
|
!$OMP CRITICAL
|
||||||
|
tmp_O = tmp_O + tmp_O_priv
|
||||||
|
tmp_J = tmp_J + tmp_J_priv
|
||||||
|
!$OMP END CRITICAL
|
||||||
|
|
||||||
|
deallocate(tmp_O_priv, tmp_J_priv)
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
allocate(tmp_M(n_grid,3), tmp_S(n_grid))
|
||||||
|
tmp_M = 0.d0
|
||||||
|
tmp_S = 0.d0
|
||||||
|
|
||||||
|
!$OMP PARALLEL &
|
||||||
|
!$OMP DEFAULT(NONE) &
|
||||||
|
!$OMP PRIVATE(i, j, ipoint, tmp_M_priv, tmp_S_priv) &
|
||||||
|
!$OMP SHARED(ne_b, ne_a, n_grid, &
|
||||||
|
!$OMP mos_l_in_r, mos_r_in_r, &
|
||||||
|
!$OMP int2_grad1_u12, tmp_M, tmp_S)
|
||||||
|
|
||||||
|
allocate(tmp_M_priv(n_grid,3), tmp_S_priv(n_grid))
|
||||||
|
tmp_M_priv = 0.d0
|
||||||
|
tmp_S_priv = 0.d0
|
||||||
|
|
||||||
|
!$OMP DO COLLAPSE(2)
|
||||||
|
do i = 1, ne_b
|
||||||
|
do j = 1, ne_b
|
||||||
|
do ipoint = 1, n_grid
|
||||||
|
|
||||||
|
tmp_M_priv(ipoint,1) = tmp_M_priv(ipoint,1) + int2_grad1_u12(ipoint,1,j,i) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,j)
|
||||||
|
tmp_M_priv(ipoint,2) = tmp_M_priv(ipoint,2) + int2_grad1_u12(ipoint,2,j,i) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,j)
|
||||||
|
tmp_M_priv(ipoint,3) = tmp_M_priv(ipoint,3) + int2_grad1_u12(ipoint,3,j,i) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,j)
|
||||||
|
|
||||||
|
tmp_S_priv(ipoint) = tmp_S_priv(ipoint) + int2_grad1_u12(ipoint,1,i,j) * int2_grad1_u12(ipoint,1,j,i) &
|
||||||
|
+ int2_grad1_u12(ipoint,2,i,j) * int2_grad1_u12(ipoint,2,j,i) &
|
||||||
|
+ int2_grad1_u12(ipoint,3,i,j) * int2_grad1_u12(ipoint,3,j,i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END DO NOWAIT
|
||||||
|
|
||||||
|
!$OMP DO COLLAPSE(2)
|
||||||
|
do i = ne_b+1, ne_a
|
||||||
|
do j = 1, ne_b
|
||||||
|
do ipoint = 1, n_grid
|
||||||
|
|
||||||
|
tmp_M_priv(ipoint,1) = tmp_M_priv(ipoint,1) + 0.5d0 * int2_grad1_u12(ipoint,1,j,i) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,j)
|
||||||
|
tmp_M_priv(ipoint,2) = tmp_M_priv(ipoint,2) + 0.5d0 * int2_grad1_u12(ipoint,2,j,i) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,j)
|
||||||
|
tmp_M_priv(ipoint,3) = tmp_M_priv(ipoint,3) + 0.5d0 * int2_grad1_u12(ipoint,3,j,i) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,j)
|
||||||
|
|
||||||
|
tmp_M_priv(ipoint,1) = tmp_M_priv(ipoint,1) + 0.5d0 * int2_grad1_u12(ipoint,1,i,j) * mos_l_in_r(ipoint,j) * mos_r_in_r(ipoint,i)
|
||||||
|
tmp_M_priv(ipoint,2) = tmp_M_priv(ipoint,2) + 0.5d0 * int2_grad1_u12(ipoint,2,i,j) * mos_l_in_r(ipoint,j) * mos_r_in_r(ipoint,i)
|
||||||
|
tmp_M_priv(ipoint,3) = tmp_M_priv(ipoint,3) + 0.5d0 * int2_grad1_u12(ipoint,3,i,j) * mos_l_in_r(ipoint,j) * mos_r_in_r(ipoint,i)
|
||||||
|
|
||||||
|
tmp_S_priv(ipoint) = tmp_S_priv(ipoint) + int2_grad1_u12(ipoint,1,i,j) * int2_grad1_u12(ipoint,1,j,i) &
|
||||||
|
+ int2_grad1_u12(ipoint,2,i,j) * int2_grad1_u12(ipoint,2,j,i) &
|
||||||
|
+ int2_grad1_u12(ipoint,3,i,j) * int2_grad1_u12(ipoint,3,j,i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END DO NOWAIT
|
||||||
|
|
||||||
|
!$OMP DO COLLAPSE(2)
|
||||||
|
do i = ne_b+1, ne_a
|
||||||
|
do j = ne_b+1, ne_a
|
||||||
|
do ipoint = 1, n_grid
|
||||||
|
|
||||||
|
tmp_M_priv(ipoint,1) = tmp_M_priv(ipoint,1) + 0.5d0 * int2_grad1_u12(ipoint,1,j,i) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,j)
|
||||||
|
tmp_M_priv(ipoint,2) = tmp_M_priv(ipoint,2) + 0.5d0 * int2_grad1_u12(ipoint,2,j,i) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,j)
|
||||||
|
tmp_M_priv(ipoint,3) = tmp_M_priv(ipoint,3) + 0.5d0 * int2_grad1_u12(ipoint,3,j,i) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,j)
|
||||||
|
|
||||||
|
tmp_S_priv(ipoint) = tmp_S_priv(ipoint) + 0.5d0 * int2_grad1_u12(ipoint,1,i,j) * int2_grad1_u12(ipoint,1,j,i) &
|
||||||
|
+ 0.5d0 * int2_grad1_u12(ipoint,2,i,j) * int2_grad1_u12(ipoint,2,j,i) &
|
||||||
|
+ 0.5d0 * int2_grad1_u12(ipoint,3,i,j) * int2_grad1_u12(ipoint,3,j,i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END DO NOWAIT
|
||||||
|
|
||||||
|
!$OMP CRITICAL
|
||||||
|
tmp_M = tmp_M + tmp_M_priv
|
||||||
|
tmp_S = tmp_S + tmp_S_priv
|
||||||
|
!$OMP END CRITICAL
|
||||||
|
|
||||||
|
deallocate(tmp_M_priv, tmp_S_priv)
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
allocate(tmp(n_grid))
|
||||||
|
|
||||||
|
do ipoint = 1, n_grid
|
||||||
|
|
||||||
|
tmp_S(ipoint) = 2.d0 * (tmp_J(ipoint,1)*tmp_J(ipoint,1) + tmp_J(ipoint,2)*tmp_J(ipoint,2) + tmp_J(ipoint,3)*tmp_J(ipoint,3)) - tmp_S(ipoint)
|
||||||
|
|
||||||
|
tmp(ipoint) = wr1(ipoint) * ( tmp_O(ipoint) * tmp_S(ipoint) &
|
||||||
|
- 2.d0 * ( tmp_J(ipoint,1) * tmp_M(ipoint,1) &
|
||||||
|
+ tmp_J(ipoint,2) * tmp_M(ipoint,2) &
|
||||||
|
+ tmp_J(ipoint,3) * tmp_M(ipoint,3)))
|
||||||
|
enddo
|
||||||
|
|
||||||
|
noL_0e = noL_0e -2.d0 * (sum(tmp))
|
||||||
|
|
||||||
|
deallocate(tmp)
|
||||||
|
|
||||||
|
endif
|
||||||
|
|
||||||
|
|
||||||
|
call wall_time(t1)
|
||||||
|
write(*,"(A,2X,F15.7)") ' wall time for noL_0e (sec) = ', (t1 - t0)
|
||||||
|
|
||||||
|
return
|
||||||
|
end
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
602
plugins/local/tc_int/no_1e.irp.f
Normal file
602
plugins/local/tc_int/no_1e.irp.f
Normal file
@ -0,0 +1,602 @@
|
|||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
subroutine provide_no_1e(n_grid, n_mo, ne_a, ne_b, wr1, mos_l_in_r, mos_r_in_r, int2_grad1_u12, noL_1e)
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
|
||||||
|
integer, intent(in) :: n_grid, n_mo
|
||||||
|
integer, intent(in) :: ne_a, ne_b
|
||||||
|
double precision, intent(in) :: wr1(n_grid)
|
||||||
|
double precision, intent(in) :: mos_l_in_r(n_grid,n_mo)
|
||||||
|
double precision, intent(in) :: mos_r_in_r(n_grid,n_mo)
|
||||||
|
double precision, intent(in) :: int2_grad1_u12(n_grid,3,n_mo,n_mo)
|
||||||
|
double precision, intent(out) :: noL_1e(n_mo,n_mo)
|
||||||
|
|
||||||
|
integer :: p, s, i, j, ipoint
|
||||||
|
double precision :: t0, t1
|
||||||
|
double precision, allocatable :: tmp1(:,:,:,:), tmp2(:,:), tmp3(:,:,:), tmp4(:,:,:)
|
||||||
|
double precision, allocatable :: tmp_L(:,:,:), tmp_R(:,:,:), tmp_M(:,:), tmp_S(:), tmp_O(:), tmp_J(:,:)
|
||||||
|
double precision, allocatable :: tmp_L0(:,:,:), tmp_R0(:,:,:)
|
||||||
|
double precision, allocatable :: tmp_M_priv(:,:), tmp_S_priv(:), tmp_O_priv(:), tmp_J_priv(:,:)
|
||||||
|
|
||||||
|
|
||||||
|
call wall_time(t0)
|
||||||
|
|
||||||
|
|
||||||
|
if(ne_a .eq. ne_b) then
|
||||||
|
|
||||||
|
allocate(tmp_O(n_grid), tmp_J(n_grid,3))
|
||||||
|
tmp_O = 0.d0
|
||||||
|
tmp_J = 0.d0
|
||||||
|
|
||||||
|
!$OMP PARALLEL &
|
||||||
|
!$OMP DEFAULT(NONE) &
|
||||||
|
!$OMP PRIVATE(i, ipoint, tmp_O_priv, tmp_J_priv) &
|
||||||
|
!$OMP SHARED(ne_b, n_grid, &
|
||||||
|
!$OMP mos_l_in_r, mos_r_in_r, &
|
||||||
|
!$OMP int2_grad1_u12, tmp_O, tmp_J)
|
||||||
|
|
||||||
|
allocate(tmp_O_priv(n_grid), tmp_J_priv(n_grid,3))
|
||||||
|
tmp_O_priv = 0.d0
|
||||||
|
tmp_J_priv = 0.d0
|
||||||
|
|
||||||
|
!$OMP DO
|
||||||
|
do i = 1, ne_b
|
||||||
|
do ipoint = 1, n_grid
|
||||||
|
tmp_O_priv(ipoint) = tmp_O_priv(ipoint) + mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,i)
|
||||||
|
tmp_J_priv(ipoint,1) = tmp_J_priv(ipoint,1) + int2_grad1_u12(ipoint,1,i,i)
|
||||||
|
tmp_J_priv(ipoint,2) = tmp_J_priv(ipoint,2) + int2_grad1_u12(ipoint,2,i,i)
|
||||||
|
tmp_J_priv(ipoint,3) = tmp_J_priv(ipoint,3) + int2_grad1_u12(ipoint,3,i,i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END DO NOWAIT
|
||||||
|
|
||||||
|
!$OMP CRITICAL
|
||||||
|
tmp_O = tmp_O + tmp_O_priv
|
||||||
|
tmp_J = tmp_J + tmp_J_priv
|
||||||
|
!$OMP END CRITICAL
|
||||||
|
|
||||||
|
deallocate(tmp_O_priv, tmp_J_priv)
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
allocate(tmp_M(n_grid,3), tmp_S(n_grid))
|
||||||
|
tmp_M = 0.d0
|
||||||
|
tmp_S = 0.d0
|
||||||
|
|
||||||
|
!$OMP PARALLEL &
|
||||||
|
!$OMP DEFAULT(NONE) &
|
||||||
|
!$OMP PRIVATE(i, j, ipoint, tmp_M_priv, tmp_S_priv) &
|
||||||
|
!$OMP SHARED(ne_b, n_grid, &
|
||||||
|
!$OMP mos_l_in_r, mos_r_in_r, &
|
||||||
|
!$OMP int2_grad1_u12, tmp_M, tmp_S)
|
||||||
|
|
||||||
|
allocate(tmp_M_priv(n_grid,3), tmp_S_priv(n_grid))
|
||||||
|
tmp_M_priv = 0.d0
|
||||||
|
tmp_S_priv = 0.d0
|
||||||
|
|
||||||
|
!$OMP DO COLLAPSE(2)
|
||||||
|
do i = 1, ne_b
|
||||||
|
do j = 1, ne_b
|
||||||
|
do ipoint = 1, n_grid
|
||||||
|
|
||||||
|
tmp_M_priv(ipoint,1) = tmp_M_priv(ipoint,1) + int2_grad1_u12(ipoint,1,j,i) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,j)
|
||||||
|
tmp_M_priv(ipoint,2) = tmp_M_priv(ipoint,2) + int2_grad1_u12(ipoint,2,j,i) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,j)
|
||||||
|
tmp_M_priv(ipoint,3) = tmp_M_priv(ipoint,3) + int2_grad1_u12(ipoint,3,j,i) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,j)
|
||||||
|
|
||||||
|
tmp_S_priv(ipoint) = tmp_S_priv(ipoint) + int2_grad1_u12(ipoint,1,i,j) * int2_grad1_u12(ipoint,1,j,i) &
|
||||||
|
+ int2_grad1_u12(ipoint,2,i,j) * int2_grad1_u12(ipoint,2,j,i) &
|
||||||
|
+ int2_grad1_u12(ipoint,3,i,j) * int2_grad1_u12(ipoint,3,j,i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END DO NOWAIT
|
||||||
|
|
||||||
|
!$OMP CRITICAL
|
||||||
|
tmp_M = tmp_M + tmp_M_priv
|
||||||
|
tmp_S = tmp_S + tmp_S_priv
|
||||||
|
!$OMP END CRITICAL
|
||||||
|
|
||||||
|
deallocate(tmp_M_priv, tmp_S_priv)
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
allocate(tmp2(n_grid,4))
|
||||||
|
allocate(tmp1(n_grid,4,mo_num,mo_num))
|
||||||
|
|
||||||
|
do ipoint = 1, n_grid
|
||||||
|
|
||||||
|
tmp2(ipoint,1) = wr1(ipoint) * (2.d0 * tmp_O(ipoint) * tmp_J(ipoint,1) - tmp_M(ipoint,1))
|
||||||
|
tmp2(ipoint,2) = wr1(ipoint) * (2.d0 * tmp_O(ipoint) * tmp_J(ipoint,2) - tmp_M(ipoint,2))
|
||||||
|
tmp2(ipoint,3) = wr1(ipoint) * (2.d0 * tmp_O(ipoint) * tmp_J(ipoint,3) - tmp_M(ipoint,3))
|
||||||
|
tmp2(ipoint,4) = -wr1(ipoint) * tmp_O(ipoint)
|
||||||
|
|
||||||
|
tmp_S(ipoint) = 2.d0 * (tmp_J(ipoint,1) * tmp_J(ipoint,1) + tmp_J(ipoint,2) * tmp_J(ipoint,2) + tmp_J(ipoint,3) * tmp_J(ipoint,3)) - tmp_S(ipoint)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
deallocate(tmp_O, tmp_M)
|
||||||
|
|
||||||
|
!$OMP PARALLEL &
|
||||||
|
!$OMP DEFAULT(NONE) &
|
||||||
|
!$OMP PRIVATE(p, s, i, ipoint) &
|
||||||
|
!$OMP SHARED(mo_num, ne_b, n_grid, &
|
||||||
|
!$OMP int2_grad1_u12, tmp1)
|
||||||
|
|
||||||
|
!$OMP DO COLLAPSE(2)
|
||||||
|
do s = 1, mo_num
|
||||||
|
do p = 1, mo_num
|
||||||
|
|
||||||
|
do ipoint = 1, n_grid
|
||||||
|
tmp1(ipoint,1,p,s) = int2_grad1_u12(ipoint,1,p,s)
|
||||||
|
tmp1(ipoint,2,p,s) = int2_grad1_u12(ipoint,2,p,s)
|
||||||
|
tmp1(ipoint,3,p,s) = int2_grad1_u12(ipoint,3,p,s)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
tmp1(:,4,p,s) = 0.d0
|
||||||
|
do i = 1, ne_b
|
||||||
|
do ipoint = 1, n_grid
|
||||||
|
tmp1(ipoint,4,p,s) = tmp1(ipoint,4,p,s) + int2_grad1_u12(ipoint,1,p,i) * int2_grad1_u12(ipoint,1,i,s) &
|
||||||
|
+ int2_grad1_u12(ipoint,2,p,i) * int2_grad1_u12(ipoint,2,i,s) &
|
||||||
|
+ int2_grad1_u12(ipoint,3,p,i) * int2_grad1_u12(ipoint,3,i,s)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
enddo ! p
|
||||||
|
enddo ! s
|
||||||
|
!$OMP END DO
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
call dgemv( 'T', 4*n_grid, mo_num*mo_num, 2.d0 &
|
||||||
|
, tmp1(1,1,1,1), size(tmp1, 1) * size(tmp1, 2) &
|
||||||
|
, tmp2(1,1), 1 &
|
||||||
|
, 0.d0, noL_1e(1,1), 1)
|
||||||
|
|
||||||
|
deallocate(tmp1, tmp2)
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
allocate(tmp_L(n_grid,3,mo_num))
|
||||||
|
allocate(tmp_R(n_grid,3,mo_num))
|
||||||
|
|
||||||
|
!$OMP PARALLEL &
|
||||||
|
!$OMP DEFAULT(NONE) &
|
||||||
|
!$OMP PRIVATE(p, i, ipoint) &
|
||||||
|
!$OMP SHARED(ne_b, n_grid, mo_num, &
|
||||||
|
!$OMP mos_l_in_r, mos_r_in_r, &
|
||||||
|
!$OMP int2_grad1_u12, tmp_L, tmp_R)
|
||||||
|
|
||||||
|
!$OMP DO
|
||||||
|
do p = 1, mo_num
|
||||||
|
|
||||||
|
tmp_L(:,1:3,p) = 0.d0
|
||||||
|
tmp_R(:,1:3,p) = 0.d0
|
||||||
|
|
||||||
|
do i = 1, ne_b
|
||||||
|
do ipoint = 1, n_grid
|
||||||
|
|
||||||
|
tmp_L(ipoint,1,p) = tmp_L(ipoint,1,p) + int2_grad1_u12(ipoint,1,p,i) * mos_l_in_r(ipoint,i)
|
||||||
|
tmp_L(ipoint,2,p) = tmp_L(ipoint,2,p) + int2_grad1_u12(ipoint,2,p,i) * mos_l_in_r(ipoint,i)
|
||||||
|
tmp_L(ipoint,3,p) = tmp_L(ipoint,3,p) + int2_grad1_u12(ipoint,3,p,i) * mos_l_in_r(ipoint,i)
|
||||||
|
|
||||||
|
tmp_R(ipoint,1,p) = tmp_R(ipoint,1,p) + int2_grad1_u12(ipoint,1,i,p) * mos_r_in_r(ipoint,i)
|
||||||
|
tmp_R(ipoint,2,p) = tmp_R(ipoint,2,p) + int2_grad1_u12(ipoint,2,i,p) * mos_r_in_r(ipoint,i)
|
||||||
|
tmp_R(ipoint,3,p) = tmp_R(ipoint,3,p) + int2_grad1_u12(ipoint,3,i,p) * mos_r_in_r(ipoint,i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo ! p
|
||||||
|
!$OMP END DO
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
allocate(tmp3(n_grid,5,mo_num))
|
||||||
|
allocate(tmp4(n_grid,5,mo_num))
|
||||||
|
|
||||||
|
!$OMP PARALLEL &
|
||||||
|
!$OMP DEFAULT(NONE) &
|
||||||
|
!$OMP PRIVATE(p, i, j, ipoint) &
|
||||||
|
!$OMP SHARED(ne_b, n_grid, mo_num, &
|
||||||
|
!$OMP mos_l_in_r, mos_r_in_r, &
|
||||||
|
!$OMP int2_grad1_u12, wr1, &
|
||||||
|
!$OMP tmp_L, tmp_R, tmp_J, tmp_S, tmp3, tmp4)
|
||||||
|
|
||||||
|
!$OMP DO
|
||||||
|
do p = 1, mo_num
|
||||||
|
|
||||||
|
do ipoint = 1, n_grid
|
||||||
|
|
||||||
|
tmp3(ipoint,1,p) = wr1(ipoint) * mos_l_in_r(ipoint,p)
|
||||||
|
tmp3(ipoint,2,p) = -2.d0 * (tmp_L(ipoint,1,p) * tmp_J(ipoint,1) + tmp_L(ipoint,2,p) * tmp_J(ipoint,2) + tmp_L(ipoint,3,p) * tmp_J(ipoint,3))
|
||||||
|
tmp3(ipoint,3,p) = wr1(ipoint) * tmp_L(ipoint,1,p)
|
||||||
|
tmp3(ipoint,4,p) = wr1(ipoint) * tmp_L(ipoint,2,p)
|
||||||
|
tmp3(ipoint,5,p) = wr1(ipoint) * tmp_L(ipoint,3,p)
|
||||||
|
|
||||||
|
tmp4(ipoint,1,p) = -2.d0 * (tmp_R(ipoint,1,p) * tmp_J(ipoint,1) + tmp_R(ipoint,2,p) * tmp_J(ipoint,2) + tmp_R(ipoint,3,p) * tmp_J(ipoint,3)) &
|
||||||
|
+ mos_r_in_r(ipoint,p) * tmp_S(ipoint)
|
||||||
|
tmp4(ipoint,2,p) = wr1(ipoint) * mos_r_in_r(ipoint,p)
|
||||||
|
tmp4(ipoint,3,p) = tmp_R(ipoint,1,p)
|
||||||
|
tmp4(ipoint,4,p) = tmp_R(ipoint,2,p)
|
||||||
|
tmp4(ipoint,5,p) = tmp_R(ipoint,3,p)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
do i = 1, ne_b
|
||||||
|
do j = 1, ne_b
|
||||||
|
do ipoint = 1, n_grid
|
||||||
|
|
||||||
|
tmp3(ipoint,2,p) = tmp3(ipoint,2,p) + mos_l_in_r(ipoint,j) * ( int2_grad1_u12(ipoint,1,p,i) * int2_grad1_u12(ipoint,1,i,j) &
|
||||||
|
+ int2_grad1_u12(ipoint,2,p,i) * int2_grad1_u12(ipoint,2,i,j) &
|
||||||
|
+ int2_grad1_u12(ipoint,3,p,i) * int2_grad1_u12(ipoint,3,i,j) )
|
||||||
|
|
||||||
|
tmp4(ipoint,1,p) = tmp4(ipoint,1,p) + mos_r_in_r(ipoint,i) * ( int2_grad1_u12(ipoint,1,i,j) * int2_grad1_u12(ipoint,1,j,p) &
|
||||||
|
+ int2_grad1_u12(ipoint,2,i,j) * int2_grad1_u12(ipoint,2,j,p) &
|
||||||
|
+ int2_grad1_u12(ipoint,3,i,j) * int2_grad1_u12(ipoint,3,j,p) )
|
||||||
|
enddo ! ipoint
|
||||||
|
enddo ! j
|
||||||
|
enddo ! i
|
||||||
|
|
||||||
|
enddo ! p
|
||||||
|
!$OMP END DO
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
deallocate(tmp_L, tmp_R, tmp_J, tmp_S)
|
||||||
|
|
||||||
|
call dgemm( 'T', 'N', mo_num, mo_num, 5*n_grid, 1.d0 &
|
||||||
|
, tmp3(1,1,1), 5*n_grid, tmp4(1,1,1), 5*n_grid &
|
||||||
|
, 1.d0, noL_1e(1,1), mo_num)
|
||||||
|
|
||||||
|
deallocate(tmp3, tmp4)
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
else
|
||||||
|
|
||||||
|
allocate(tmp_O(n_grid), tmp_J(n_grid,3))
|
||||||
|
tmp_O = 0.d0
|
||||||
|
tmp_J = 0.d0
|
||||||
|
|
||||||
|
!$OMP PARALLEL &
|
||||||
|
!$OMP DEFAULT(NONE) &
|
||||||
|
!$OMP PRIVATE(i, ipoint, tmp_O_priv, tmp_J_priv) &
|
||||||
|
!$OMP SHARED(ne_b, ne_a, n_grid, &
|
||||||
|
!$OMP mos_l_in_r, mos_r_in_r, &
|
||||||
|
!$OMP int2_grad1_u12, tmp_O, tmp_J)
|
||||||
|
|
||||||
|
allocate(tmp_O_priv(n_grid), tmp_J_priv(n_grid,3))
|
||||||
|
tmp_O_priv = 0.d0
|
||||||
|
tmp_J_priv = 0.d0
|
||||||
|
|
||||||
|
!$OMP DO
|
||||||
|
do i = 1, ne_b
|
||||||
|
do ipoint = 1, n_grid
|
||||||
|
tmp_O_priv(ipoint) = tmp_O_priv(ipoint) + mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,i)
|
||||||
|
tmp_J_priv(ipoint,1) = tmp_J_priv(ipoint,1) + int2_grad1_u12(ipoint,1,i,i)
|
||||||
|
tmp_J_priv(ipoint,2) = tmp_J_priv(ipoint,2) + int2_grad1_u12(ipoint,2,i,i)
|
||||||
|
tmp_J_priv(ipoint,3) = tmp_J_priv(ipoint,3) + int2_grad1_u12(ipoint,3,i,i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END DO NOWAIT
|
||||||
|
|
||||||
|
!$OMP DO
|
||||||
|
do i = ne_b+1, ne_a
|
||||||
|
do ipoint = 1, n_grid
|
||||||
|
tmp_O_priv(ipoint) = tmp_O_priv(ipoint) + 0.5d0 * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,i)
|
||||||
|
tmp_J_priv(ipoint,1) = tmp_J_priv(ipoint,1) + 0.5d0 * int2_grad1_u12(ipoint,1,i,i)
|
||||||
|
tmp_J_priv(ipoint,2) = tmp_J_priv(ipoint,2) + 0.5d0 * int2_grad1_u12(ipoint,2,i,i)
|
||||||
|
tmp_J_priv(ipoint,3) = tmp_J_priv(ipoint,3) + 0.5d0 * int2_grad1_u12(ipoint,3,i,i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END DO NOWAIT
|
||||||
|
|
||||||
|
!$OMP CRITICAL
|
||||||
|
tmp_O = tmp_O + tmp_O_priv
|
||||||
|
tmp_J = tmp_J + tmp_J_priv
|
||||||
|
!$OMP END CRITICAL
|
||||||
|
|
||||||
|
deallocate(tmp_O_priv, tmp_J_priv)
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
allocate(tmp_M(n_grid,3), tmp_S(n_grid))
|
||||||
|
tmp_M = 0.d0
|
||||||
|
tmp_S = 0.d0
|
||||||
|
|
||||||
|
!$OMP PARALLEL &
|
||||||
|
!$OMP DEFAULT(NONE) &
|
||||||
|
!$OMP PRIVATE(i, j, ipoint, tmp_M_priv, tmp_S_priv) &
|
||||||
|
!$OMP SHARED(ne_b, ne_a, n_grid, &
|
||||||
|
!$OMP mos_l_in_r, mos_r_in_r, &
|
||||||
|
!$OMP int2_grad1_u12, tmp_M, tmp_S)
|
||||||
|
|
||||||
|
allocate(tmp_M_priv(n_grid,3), tmp_S_priv(n_grid))
|
||||||
|
tmp_M_priv = 0.d0
|
||||||
|
tmp_S_priv = 0.d0
|
||||||
|
|
||||||
|
!$OMP DO COLLAPSE(2)
|
||||||
|
do i = 1, ne_b
|
||||||
|
do j = 1, ne_b
|
||||||
|
do ipoint = 1, n_grid
|
||||||
|
|
||||||
|
tmp_M_priv(ipoint,1) = tmp_M_priv(ipoint,1) + int2_grad1_u12(ipoint,1,j,i) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,j)
|
||||||
|
tmp_M_priv(ipoint,2) = tmp_M_priv(ipoint,2) + int2_grad1_u12(ipoint,2,j,i) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,j)
|
||||||
|
tmp_M_priv(ipoint,3) = tmp_M_priv(ipoint,3) + int2_grad1_u12(ipoint,3,j,i) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,j)
|
||||||
|
|
||||||
|
tmp_S_priv(ipoint) = tmp_S_priv(ipoint) + int2_grad1_u12(ipoint,1,i,j) * int2_grad1_u12(ipoint,1,j,i) &
|
||||||
|
+ int2_grad1_u12(ipoint,2,i,j) * int2_grad1_u12(ipoint,2,j,i) &
|
||||||
|
+ int2_grad1_u12(ipoint,3,i,j) * int2_grad1_u12(ipoint,3,j,i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END DO NOWAIT
|
||||||
|
|
||||||
|
!$OMP DO COLLAPSE(2)
|
||||||
|
do i = ne_b+1, ne_a
|
||||||
|
do j = 1, ne_b
|
||||||
|
do ipoint = 1, n_grid
|
||||||
|
|
||||||
|
tmp_M_priv(ipoint,1) = tmp_M_priv(ipoint,1) + 0.5d0 * int2_grad1_u12(ipoint,1,j,i) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,j)
|
||||||
|
tmp_M_priv(ipoint,2) = tmp_M_priv(ipoint,2) + 0.5d0 * int2_grad1_u12(ipoint,2,j,i) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,j)
|
||||||
|
tmp_M_priv(ipoint,3) = tmp_M_priv(ipoint,3) + 0.5d0 * int2_grad1_u12(ipoint,3,j,i) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,j)
|
||||||
|
|
||||||
|
tmp_M_priv(ipoint,1) = tmp_M_priv(ipoint,1) + 0.5d0 * int2_grad1_u12(ipoint,1,i,j) * mos_l_in_r(ipoint,j) * mos_r_in_r(ipoint,i)
|
||||||
|
tmp_M_priv(ipoint,2) = tmp_M_priv(ipoint,2) + 0.5d0 * int2_grad1_u12(ipoint,2,i,j) * mos_l_in_r(ipoint,j) * mos_r_in_r(ipoint,i)
|
||||||
|
tmp_M_priv(ipoint,3) = tmp_M_priv(ipoint,3) + 0.5d0 * int2_grad1_u12(ipoint,3,i,j) * mos_l_in_r(ipoint,j) * mos_r_in_r(ipoint,i)
|
||||||
|
|
||||||
|
tmp_S_priv(ipoint) = tmp_S_priv(ipoint) + int2_grad1_u12(ipoint,1,i,j) * int2_grad1_u12(ipoint,1,j,i) &
|
||||||
|
+ int2_grad1_u12(ipoint,2,i,j) * int2_grad1_u12(ipoint,2,j,i) &
|
||||||
|
+ int2_grad1_u12(ipoint,3,i,j) * int2_grad1_u12(ipoint,3,j,i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END DO NOWAIT
|
||||||
|
|
||||||
|
!$OMP DO COLLAPSE(2)
|
||||||
|
do i = ne_b+1, ne_a
|
||||||
|
do j = ne_b+1, ne_a
|
||||||
|
do ipoint = 1, n_grid
|
||||||
|
|
||||||
|
tmp_M_priv(ipoint,1) = tmp_M_priv(ipoint,1) + 0.5d0 * int2_grad1_u12(ipoint,1,j,i) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,j)
|
||||||
|
tmp_M_priv(ipoint,2) = tmp_M_priv(ipoint,2) + 0.5d0 * int2_grad1_u12(ipoint,2,j,i) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,j)
|
||||||
|
tmp_M_priv(ipoint,3) = tmp_M_priv(ipoint,3) + 0.5d0 * int2_grad1_u12(ipoint,3,j,i) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,j)
|
||||||
|
|
||||||
|
tmp_S_priv(ipoint) = tmp_S_priv(ipoint) + 0.5d0 * int2_grad1_u12(ipoint,1,i,j) * int2_grad1_u12(ipoint,1,j,i) &
|
||||||
|
+ 0.5d0 * int2_grad1_u12(ipoint,2,i,j) * int2_grad1_u12(ipoint,2,j,i) &
|
||||||
|
+ 0.5d0 * int2_grad1_u12(ipoint,3,i,j) * int2_grad1_u12(ipoint,3,j,i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END DO NOWAIT
|
||||||
|
|
||||||
|
!$OMP CRITICAL
|
||||||
|
tmp_M = tmp_M + tmp_M_priv
|
||||||
|
tmp_S = tmp_S + tmp_S_priv
|
||||||
|
!$OMP END CRITICAL
|
||||||
|
|
||||||
|
deallocate(tmp_M_priv, tmp_S_priv)
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
allocate(tmp2(n_grid,4))
|
||||||
|
allocate(tmp1(n_grid,4,mo_num,mo_num))
|
||||||
|
|
||||||
|
do ipoint = 1, n_grid
|
||||||
|
|
||||||
|
tmp2(ipoint,1) = wr1(ipoint) * (2.d0 * tmp_O(ipoint) * tmp_J(ipoint,1) - tmp_M(ipoint,1))
|
||||||
|
tmp2(ipoint,2) = wr1(ipoint) * (2.d0 * tmp_O(ipoint) * tmp_J(ipoint,2) - tmp_M(ipoint,2))
|
||||||
|
tmp2(ipoint,3) = wr1(ipoint) * (2.d0 * tmp_O(ipoint) * tmp_J(ipoint,3) - tmp_M(ipoint,3))
|
||||||
|
tmp2(ipoint,4) = -wr1(ipoint) * tmp_O(ipoint)
|
||||||
|
|
||||||
|
tmp_S(ipoint) = 2.d0 * (tmp_J(ipoint,1) * tmp_J(ipoint,1) + tmp_J(ipoint,2) * tmp_J(ipoint,2) + tmp_J(ipoint,3) * tmp_J(ipoint,3)) - tmp_S(ipoint)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
deallocate(tmp_O, tmp_M)
|
||||||
|
|
||||||
|
!$OMP PARALLEL &
|
||||||
|
!$OMP DEFAULT(NONE) &
|
||||||
|
!$OMP PRIVATE(p, s, i, ipoint) &
|
||||||
|
!$OMP SHARED(mo_num, ne_b, n_grid, &
|
||||||
|
!$OMP ne_a, int2_grad1_u12, tmp1)
|
||||||
|
|
||||||
|
!$OMP DO COLLAPSE(2)
|
||||||
|
do s = 1, mo_num
|
||||||
|
do p = 1, mo_num
|
||||||
|
|
||||||
|
do ipoint = 1, n_grid
|
||||||
|
tmp1(ipoint,1,p,s) = int2_grad1_u12(ipoint,1,p,s)
|
||||||
|
tmp1(ipoint,2,p,s) = int2_grad1_u12(ipoint,2,p,s)
|
||||||
|
tmp1(ipoint,3,p,s) = int2_grad1_u12(ipoint,3,p,s)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
tmp1(:,4,p,s) = 0.d0
|
||||||
|
do i = 1, ne_b
|
||||||
|
do ipoint = 1, n_grid
|
||||||
|
tmp1(ipoint,4,p,s) = tmp1(ipoint,4,p,s) + int2_grad1_u12(ipoint,1,p,i) * int2_grad1_u12(ipoint,1,i,s) &
|
||||||
|
+ int2_grad1_u12(ipoint,2,p,i) * int2_grad1_u12(ipoint,2,i,s) &
|
||||||
|
+ int2_grad1_u12(ipoint,3,p,i) * int2_grad1_u12(ipoint,3,i,s)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
do i = ne_b+1, ne_a
|
||||||
|
do ipoint = 1, n_grid
|
||||||
|
tmp1(ipoint,4,p,s) = tmp1(ipoint,4,p,s) + 0.5d0 * int2_grad1_u12(ipoint,1,p,i) * int2_grad1_u12(ipoint,1,i,s) &
|
||||||
|
+ 0.5d0 * int2_grad1_u12(ipoint,2,p,i) * int2_grad1_u12(ipoint,2,i,s) &
|
||||||
|
+ 0.5d0 * int2_grad1_u12(ipoint,3,p,i) * int2_grad1_u12(ipoint,3,i,s)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
enddo ! p
|
||||||
|
enddo ! s
|
||||||
|
!$OMP END DO
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
call dgemv( 'T', 4*n_grid, mo_num*mo_num, 2.d0 &
|
||||||
|
, tmp1(1,1,1,1), size(tmp1, 1) * size(tmp1, 2) &
|
||||||
|
, tmp2(1,1), 1 &
|
||||||
|
, 0.d0, noL_1e(1,1), 1)
|
||||||
|
|
||||||
|
deallocate(tmp1, tmp2)
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
allocate(tmp_L(n_grid,3,mo_num), tmp_L0(n_grid,3,mo_num))
|
||||||
|
allocate(tmp_R(n_grid,3,mo_num), tmp_R0(n_grid,3,mo_num))
|
||||||
|
|
||||||
|
!$OMP PARALLEL &
|
||||||
|
!$OMP DEFAULT(NONE) &
|
||||||
|
!$OMP PRIVATE(p, i, ipoint) &
|
||||||
|
!$OMP SHARED(ne_b, ne_a, n_grid, mo_num, &
|
||||||
|
!$OMP mos_l_in_r, mos_r_in_r, &
|
||||||
|
!$OMP int2_grad1_u12, tmp_L0, tmp_R0, tmp_L, tmp_R)
|
||||||
|
|
||||||
|
!$OMP DO
|
||||||
|
do p = 1, mo_num
|
||||||
|
|
||||||
|
tmp_L0(:,1:3,p) = 0.d0
|
||||||
|
tmp_R0(:,1:3,p) = 0.d0
|
||||||
|
do i = ne_b+1, ne_a
|
||||||
|
do ipoint = 1, n_grid
|
||||||
|
|
||||||
|
tmp_L0(ipoint,1,p) = tmp_L0(ipoint,1,p) + 0.5d0 * int2_grad1_u12(ipoint,1,p,i) * mos_l_in_r(ipoint,i)
|
||||||
|
tmp_L0(ipoint,2,p) = tmp_L0(ipoint,2,p) + 0.5d0 * int2_grad1_u12(ipoint,2,p,i) * mos_l_in_r(ipoint,i)
|
||||||
|
tmp_L0(ipoint,3,p) = tmp_L0(ipoint,3,p) + 0.5d0 * int2_grad1_u12(ipoint,3,p,i) * mos_l_in_r(ipoint,i)
|
||||||
|
|
||||||
|
tmp_R0(ipoint,1,p) = tmp_R0(ipoint,1,p) + 0.5d0 * int2_grad1_u12(ipoint,1,i,p) * mos_r_in_r(ipoint,i)
|
||||||
|
tmp_R0(ipoint,2,p) = tmp_R0(ipoint,2,p) + 0.5d0 * int2_grad1_u12(ipoint,2,i,p) * mos_r_in_r(ipoint,i)
|
||||||
|
tmp_R0(ipoint,3,p) = tmp_R0(ipoint,3,p) + 0.5d0 * int2_grad1_u12(ipoint,3,i,p) * mos_r_in_r(ipoint,i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
tmp_L(:,1:3,p) = tmp_L0(:,1:3,p)
|
||||||
|
tmp_R(:,1:3,p) = tmp_R0(:,1:3,p)
|
||||||
|
do i = 1, ne_b
|
||||||
|
do ipoint = 1, n_grid
|
||||||
|
|
||||||
|
tmp_L(ipoint,1,p) = tmp_L(ipoint,1,p) + int2_grad1_u12(ipoint,1,p,i) * mos_l_in_r(ipoint,i)
|
||||||
|
tmp_L(ipoint,2,p) = tmp_L(ipoint,2,p) + int2_grad1_u12(ipoint,2,p,i) * mos_l_in_r(ipoint,i)
|
||||||
|
tmp_L(ipoint,3,p) = tmp_L(ipoint,3,p) + int2_grad1_u12(ipoint,3,p,i) * mos_l_in_r(ipoint,i)
|
||||||
|
|
||||||
|
tmp_R(ipoint,1,p) = tmp_R(ipoint,1,p) + int2_grad1_u12(ipoint,1,i,p) * mos_r_in_r(ipoint,i)
|
||||||
|
tmp_R(ipoint,2,p) = tmp_R(ipoint,2,p) + int2_grad1_u12(ipoint,2,i,p) * mos_r_in_r(ipoint,i)
|
||||||
|
tmp_R(ipoint,3,p) = tmp_R(ipoint,3,p) + int2_grad1_u12(ipoint,3,i,p) * mos_r_in_r(ipoint,i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
enddo ! p
|
||||||
|
!$OMP END DO
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
allocate(tmp3(n_grid,8,mo_num))
|
||||||
|
allocate(tmp4(n_grid,8,mo_num))
|
||||||
|
|
||||||
|
!$OMP PARALLEL &
|
||||||
|
!$OMP DEFAULT(NONE) &
|
||||||
|
!$OMP PRIVATE(p, i, j, ipoint) &
|
||||||
|
!$OMP SHARED(ne_b, ne_a, n_grid, mo_num, &
|
||||||
|
!$OMP mos_l_in_r, mos_r_in_r, &
|
||||||
|
!$OMP int2_grad1_u12, wr1, &
|
||||||
|
!$OMP tmp_L, tmp_L0, tmp_R, tmp_R0, tmp_J, tmp_S, tmp3, tmp4)
|
||||||
|
|
||||||
|
!$OMP DO
|
||||||
|
do p = 1, mo_num
|
||||||
|
|
||||||
|
do ipoint = 1, n_grid
|
||||||
|
|
||||||
|
tmp3(ipoint,1,p) = wr1(ipoint) * mos_l_in_r(ipoint,p)
|
||||||
|
tmp3(ipoint,2,p) = -2.d0 * (tmp_L(ipoint,1,p) * tmp_J(ipoint,1) + tmp_L(ipoint,2,p) * tmp_J(ipoint,2) + tmp_L(ipoint,3,p) * tmp_J(ipoint,3))
|
||||||
|
tmp3(ipoint,3,p) = wr1(ipoint) * tmp_L(ipoint,1,p)
|
||||||
|
tmp3(ipoint,4,p) = wr1(ipoint) * tmp_L(ipoint,2,p)
|
||||||
|
tmp3(ipoint,5,p) = wr1(ipoint) * tmp_L(ipoint,3,p)
|
||||||
|
tmp3(ipoint,6,p) = wr1(ipoint) * tmp_L0(ipoint,1,p)
|
||||||
|
tmp3(ipoint,7,p) = wr1(ipoint) * tmp_L0(ipoint,2,p)
|
||||||
|
tmp3(ipoint,8,p) = wr1(ipoint) * tmp_L0(ipoint,3,p)
|
||||||
|
|
||||||
|
tmp4(ipoint,1,p) = -2.d0 * (tmp_R(ipoint,1,p) * tmp_J(ipoint,1) + tmp_R(ipoint,2,p) * tmp_J(ipoint,2) + tmp_R(ipoint,3,p) * tmp_J(ipoint,3)) &
|
||||||
|
+ mos_r_in_r(ipoint,p) * tmp_S(ipoint)
|
||||||
|
tmp4(ipoint,2,p) = wr1(ipoint) * mos_r_in_r(ipoint,p)
|
||||||
|
tmp4(ipoint,3,p) = tmp_R(ipoint,1,p)
|
||||||
|
tmp4(ipoint,4,p) = tmp_R(ipoint,2,p)
|
||||||
|
tmp4(ipoint,5,p) = tmp_R(ipoint,3,p)
|
||||||
|
tmp4(ipoint,6,p) = tmp_R0(ipoint,1,p)
|
||||||
|
tmp4(ipoint,7,p) = tmp_R0(ipoint,2,p)
|
||||||
|
tmp4(ipoint,8,p) = tmp_R0(ipoint,3,p)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
do i = 1, ne_b
|
||||||
|
do j = 1, ne_b
|
||||||
|
do ipoint = 1, n_grid
|
||||||
|
|
||||||
|
tmp3(ipoint,2,p) = tmp3(ipoint,2,p) + mos_l_in_r(ipoint,j) * ( int2_grad1_u12(ipoint,1,p,i) * int2_grad1_u12(ipoint,1,i,j) &
|
||||||
|
+ int2_grad1_u12(ipoint,2,p,i) * int2_grad1_u12(ipoint,2,i,j) &
|
||||||
|
+ int2_grad1_u12(ipoint,3,p,i) * int2_grad1_u12(ipoint,3,i,j) )
|
||||||
|
|
||||||
|
tmp4(ipoint,1,p) = tmp4(ipoint,1,p) + mos_r_in_r(ipoint,i) * ( int2_grad1_u12(ipoint,1,i,j) * int2_grad1_u12(ipoint,1,j,p) &
|
||||||
|
+ int2_grad1_u12(ipoint,2,i,j) * int2_grad1_u12(ipoint,2,j,p) &
|
||||||
|
+ int2_grad1_u12(ipoint,3,i,j) * int2_grad1_u12(ipoint,3,j,p) )
|
||||||
|
enddo ! ipoint
|
||||||
|
enddo ! j
|
||||||
|
enddo ! i
|
||||||
|
|
||||||
|
do i = ne_b+1, ne_a
|
||||||
|
do j = 1, ne_b
|
||||||
|
do ipoint = 1, n_grid
|
||||||
|
|
||||||
|
tmp3(ipoint,2,p) = tmp3(ipoint,2,p) + 0.5d0 * mos_l_in_r(ipoint,j) * ( int2_grad1_u12(ipoint,1,p,i) * int2_grad1_u12(ipoint,1,i,j) &
|
||||||
|
+ int2_grad1_u12(ipoint,2,p,i) * int2_grad1_u12(ipoint,2,i,j) &
|
||||||
|
+ int2_grad1_u12(ipoint,3,p,i) * int2_grad1_u12(ipoint,3,i,j) )
|
||||||
|
tmp3(ipoint,2,p) = tmp3(ipoint,2,p) + 0.5d0 * mos_l_in_r(ipoint,i) * ( int2_grad1_u12(ipoint,1,p,j) * int2_grad1_u12(ipoint,1,j,i) &
|
||||||
|
+ int2_grad1_u12(ipoint,2,p,j) * int2_grad1_u12(ipoint,2,j,i) &
|
||||||
|
+ int2_grad1_u12(ipoint,3,p,j) * int2_grad1_u12(ipoint,3,j,i) )
|
||||||
|
|
||||||
|
tmp4(ipoint,1,p) = tmp4(ipoint,1,p) + 0.5d0 * mos_r_in_r(ipoint,i) * ( int2_grad1_u12(ipoint,1,i,j) * int2_grad1_u12(ipoint,1,j,p) &
|
||||||
|
+ int2_grad1_u12(ipoint,2,i,j) * int2_grad1_u12(ipoint,2,j,p) &
|
||||||
|
+ int2_grad1_u12(ipoint,3,i,j) * int2_grad1_u12(ipoint,3,j,p) )
|
||||||
|
tmp4(ipoint,1,p) = tmp4(ipoint,1,p) + 0.5d0 * mos_r_in_r(ipoint,j) * ( int2_grad1_u12(ipoint,1,j,i) * int2_grad1_u12(ipoint,1,i,p) &
|
||||||
|
+ int2_grad1_u12(ipoint,2,j,i) * int2_grad1_u12(ipoint,2,i,p) &
|
||||||
|
+ int2_grad1_u12(ipoint,3,j,i) * int2_grad1_u12(ipoint,3,i,p) )
|
||||||
|
enddo ! ipoint
|
||||||
|
enddo ! j
|
||||||
|
enddo ! i
|
||||||
|
|
||||||
|
do i = ne_b+1, ne_a
|
||||||
|
do j = ne_b+1, ne_a
|
||||||
|
do ipoint = 1, n_grid
|
||||||
|
|
||||||
|
tmp3(ipoint,2,p) = tmp3(ipoint,2,p) + 0.5d0 * mos_l_in_r(ipoint,j) * ( int2_grad1_u12(ipoint,1,p,i) * int2_grad1_u12(ipoint,1,i,j) &
|
||||||
|
+ int2_grad1_u12(ipoint,2,p,i) * int2_grad1_u12(ipoint,2,i,j) &
|
||||||
|
+ int2_grad1_u12(ipoint,3,p,i) * int2_grad1_u12(ipoint,3,i,j) )
|
||||||
|
|
||||||
|
tmp4(ipoint,1,p) = tmp4(ipoint,1,p) + 0.5d0 * mos_r_in_r(ipoint,i) * ( int2_grad1_u12(ipoint,1,i,j) * int2_grad1_u12(ipoint,1,j,p) &
|
||||||
|
+ int2_grad1_u12(ipoint,2,i,j) * int2_grad1_u12(ipoint,2,j,p) &
|
||||||
|
+ int2_grad1_u12(ipoint,3,i,j) * int2_grad1_u12(ipoint,3,j,p) )
|
||||||
|
enddo ! ipoint
|
||||||
|
enddo ! j
|
||||||
|
enddo ! i
|
||||||
|
|
||||||
|
enddo ! p
|
||||||
|
!$OMP END DO
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
deallocate(tmp_L0, tmp_L, tmp_R0, tmp_R, tmp_J, tmp_S)
|
||||||
|
|
||||||
|
call dgemm( 'T', 'N', mo_num, mo_num, 8*n_grid, 1.d0 &
|
||||||
|
, tmp3(1,1,1), 8*n_grid, tmp4(1,1,1), 8*n_grid &
|
||||||
|
, 1.d0, noL_1e(1,1), mo_num)
|
||||||
|
|
||||||
|
deallocate(tmp3, tmp4)
|
||||||
|
|
||||||
|
endif
|
||||||
|
|
||||||
|
|
||||||
|
call wall_time(t1)
|
||||||
|
write(*,"(A,2X,F15.7)") ' wall time for noL_1e (sec) = ', (t1 - t0)
|
||||||
|
|
||||||
|
return
|
||||||
|
end
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
605
plugins/local/tc_int/no_2e.irp.f
Normal file
605
plugins/local/tc_int/no_2e.irp.f
Normal file
@ -0,0 +1,605 @@
|
|||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
subroutine provide_no_2e(n_grid, n_mo, ne_a, ne_b, wr1, mos_l_in_r, mos_r_in_r, int2_grad1_u12, noL_2e)
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
|
||||||
|
integer, intent(in) :: n_grid, n_mo
|
||||||
|
integer, intent(in) :: ne_a, ne_b
|
||||||
|
double precision, intent(in) :: wr1(n_grid)
|
||||||
|
double precision, intent(in) :: mos_l_in_r(n_grid,n_mo)
|
||||||
|
double precision, intent(in) :: mos_r_in_r(n_grid,n_mo)
|
||||||
|
double precision, intent(in) :: int2_grad1_u12(n_grid,3,n_mo,n_mo)
|
||||||
|
double precision, intent(out) :: noL_2e(n_mo,n_mo,n_mo,n_mo)
|
||||||
|
|
||||||
|
integer :: p, q, s, t, i, ipoint
|
||||||
|
double precision :: t0, t1
|
||||||
|
double precision, allocatable :: tmpO(:), tmpJ(:,:)
|
||||||
|
double precision, allocatable :: tmpA(:,:,:), tmpB(:,:,:)
|
||||||
|
double precision, allocatable :: tmpC(:,:,:,:), tmpD(:,:,:,:)
|
||||||
|
double precision, allocatable :: tmpE(:,:,:,:)
|
||||||
|
|
||||||
|
|
||||||
|
call wall_time(t0)
|
||||||
|
|
||||||
|
if(ne_a .eq. ne_b) then
|
||||||
|
|
||||||
|
allocate(tmpO(n_grid), tmpJ(n_grid,3))
|
||||||
|
allocate(tmpA(n_grid,3,n_mo), tmpB(n_grid,3,n_mo))
|
||||||
|
allocate(tmpC(n_grid,4,n_mo,n_mo), tmpD(n_grid,4,n_mo,n_mo))
|
||||||
|
allocate(tmpE(n_mo,n_mo,n_mo,n_mo))
|
||||||
|
|
||||||
|
tmpO = 0.d0
|
||||||
|
tmpJ = 0.d0
|
||||||
|
do i = 1, ne_b
|
||||||
|
do ipoint = 1, n_grid
|
||||||
|
tmpO(ipoint) = tmpO(ipoint) + wr1(ipoint) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,i)
|
||||||
|
tmpJ(ipoint,1) = tmpJ(ipoint,1) + wr1(ipoint) * int2_grad1_u12(ipoint,1,i,i)
|
||||||
|
tmpJ(ipoint,2) = tmpJ(ipoint,2) + wr1(ipoint) * int2_grad1_u12(ipoint,2,i,i)
|
||||||
|
tmpJ(ipoint,3) = tmpJ(ipoint,3) + wr1(ipoint) * int2_grad1_u12(ipoint,3,i,i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
!$OMP PARALLEL &
|
||||||
|
!$OMP DEFAULT(NONE) &
|
||||||
|
!$OMP PRIVATE(p, i, ipoint) &
|
||||||
|
!$OMP SHARED(n_mo, ne_b, n_grid, &
|
||||||
|
!$OMP wr1, &
|
||||||
|
!$OMP mos_l_in_r, mos_r_in_r, &
|
||||||
|
!$OMP int2_grad1_u12, &
|
||||||
|
!$OMP tmpA, tmpB)
|
||||||
|
|
||||||
|
!$OMP DO
|
||||||
|
do p = 1, n_mo
|
||||||
|
|
||||||
|
tmpA(:,:,p) = 0.d0
|
||||||
|
tmpB(:,:,p) = 0.d0
|
||||||
|
do i = 1, ne_b
|
||||||
|
do ipoint = 1, n_grid
|
||||||
|
tmpA(ipoint,1,p) = tmpA(ipoint,1,p) + wr1(ipoint) * mos_l_in_r(ipoint,i) * int2_grad1_u12(ipoint,1,p,i)
|
||||||
|
tmpA(ipoint,2,p) = tmpA(ipoint,2,p) + wr1(ipoint) * mos_l_in_r(ipoint,i) * int2_grad1_u12(ipoint,2,p,i)
|
||||||
|
tmpA(ipoint,3,p) = tmpA(ipoint,3,p) + wr1(ipoint) * mos_l_in_r(ipoint,i) * int2_grad1_u12(ipoint,3,p,i)
|
||||||
|
tmpB(ipoint,1,p) = tmpB(ipoint,1,p) + wr1(ipoint) * mos_r_in_r(ipoint,i) * int2_grad1_u12(ipoint,1,i,p)
|
||||||
|
tmpB(ipoint,2,p) = tmpB(ipoint,2,p) + wr1(ipoint) * mos_r_in_r(ipoint,i) * int2_grad1_u12(ipoint,2,i,p)
|
||||||
|
tmpB(ipoint,3,p) = tmpB(ipoint,3,p) + wr1(ipoint) * mos_r_in_r(ipoint,i) * int2_grad1_u12(ipoint,3,i,p)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END DO
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
|
||||||
|
!$OMP PARALLEL &
|
||||||
|
!$OMP DEFAULT(NONE) &
|
||||||
|
!$OMP PRIVATE(p, s, i, ipoint) &
|
||||||
|
!$OMP SHARED(n_mo, ne_b, n_grid, &
|
||||||
|
!$OMP wr1, &
|
||||||
|
!$OMP mos_l_in_r, mos_r_in_r, &
|
||||||
|
!$OMP int2_grad1_u12, &
|
||||||
|
!$OMP tmpA, tmpB, tmpO, tmpJ, tmpC, tmpD)
|
||||||
|
|
||||||
|
!$OMP DO COLLAPSE(2)
|
||||||
|
do s = 1, n_mo
|
||||||
|
do p = 1, n_mo
|
||||||
|
|
||||||
|
do ipoint = 1, n_grid
|
||||||
|
|
||||||
|
tmpC(ipoint,1,p,s) = mos_r_in_r(ipoint,s) * tmpA(ipoint,1,p) &
|
||||||
|
+ mos_l_in_r(ipoint,p) * tmpB(ipoint,1,s) &
|
||||||
|
- tmpO(ipoint) * int2_grad1_u12(ipoint,1,p,s) &
|
||||||
|
- 2.d0 * mos_l_in_r(ipoint,p) * mos_r_in_r(ipoint,s) * tmpJ(ipoint,1)
|
||||||
|
tmpC(ipoint,2,p,s) = mos_r_in_r(ipoint,s) * tmpA(ipoint,2,p) &
|
||||||
|
+ mos_l_in_r(ipoint,p) * tmpB(ipoint,2,s) &
|
||||||
|
- tmpO(ipoint) * int2_grad1_u12(ipoint,2,p,s) &
|
||||||
|
- 2.d0 * mos_l_in_r(ipoint,p) * mos_r_in_r(ipoint,s) * tmpJ(ipoint,2)
|
||||||
|
tmpC(ipoint,3,p,s) = mos_r_in_r(ipoint,s) * tmpA(ipoint,3,p) &
|
||||||
|
+ mos_l_in_r(ipoint,p) * tmpB(ipoint,3,s) &
|
||||||
|
- tmpO(ipoint) * int2_grad1_u12(ipoint,3,p,s) &
|
||||||
|
- 2.d0 * mos_l_in_r(ipoint,p) * mos_r_in_r(ipoint,s) * tmpJ(ipoint,3)
|
||||||
|
|
||||||
|
tmpD(ipoint,1,p,s) = int2_grad1_u12(ipoint,1,p,s)
|
||||||
|
tmpD(ipoint,2,p,s) = int2_grad1_u12(ipoint,2,p,s)
|
||||||
|
tmpD(ipoint,3,p,s) = int2_grad1_u12(ipoint,3,p,s)
|
||||||
|
tmpD(ipoint,4,p,s) = wr1(ipoint) * mos_l_in_r(ipoint,p) * mos_r_in_r(ipoint,s)
|
||||||
|
|
||||||
|
enddo ! ipoint
|
||||||
|
|
||||||
|
tmpC(:,4,p,s) = 0.d0
|
||||||
|
do i = 1, ne_b
|
||||||
|
do ipoint = 1, n_grid
|
||||||
|
tmpC(ipoint,4,p,s) += int2_grad1_u12(ipoint,1,p,i) * int2_grad1_u12(ipoint,1,i,s) &
|
||||||
|
+ int2_grad1_u12(ipoint,2,p,i) * int2_grad1_u12(ipoint,2,i,s) &
|
||||||
|
+ int2_grad1_u12(ipoint,3,p,i) * int2_grad1_u12(ipoint,3,i,s)
|
||||||
|
enddo ! ipoint
|
||||||
|
enddo ! i
|
||||||
|
|
||||||
|
enddo ! p
|
||||||
|
enddo ! s
|
||||||
|
!$OMP END DO
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
deallocate(tmpO, tmpJ, tmpA, tmpB)
|
||||||
|
|
||||||
|
|
||||||
|
call dgemm( 'T', 'N', n_mo*n_mo, n_mo*n_mo, 4*n_grid, 0.5d0 &
|
||||||
|
, tmpC(1,1,1,1), 4*n_grid, tmpD(1,1,1,1), 4*n_grid &
|
||||||
|
, 0.d0, tmpE(1,1,1,1), n_mo*n_mo)
|
||||||
|
|
||||||
|
deallocate(tmpC, tmpD)
|
||||||
|
|
||||||
|
call sum_a_at(tmpE, n_mo*n_mo)
|
||||||
|
|
||||||
|
!$OMP PARALLEL &
|
||||||
|
!$OMP DEFAULT(NONE) &
|
||||||
|
!$OMP PRIVATE(t, s, q, p) &
|
||||||
|
!$OMP SHARED(n_mo, tmpE, noL_2e)
|
||||||
|
|
||||||
|
!$OMP DO COLLAPSE(3)
|
||||||
|
do t = 1, n_mo
|
||||||
|
do s = 1, n_mo
|
||||||
|
do q = 1, n_mo
|
||||||
|
do p = 1, n_mo
|
||||||
|
noL_2e(p,q,s,t) = tmpE(p,s,q,t)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END DO
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
deallocate(tmpE)
|
||||||
|
|
||||||
|
else
|
||||||
|
|
||||||
|
allocate(tmpO(n_grid), tmpJ(n_grid,3))
|
||||||
|
allocate(tmpA(n_grid,3,n_mo), tmpB(n_grid,3,n_mo))
|
||||||
|
allocate(tmpC(n_grid,4,n_mo,n_mo), tmpD(n_grid,4,n_mo,n_mo))
|
||||||
|
allocate(tmpE(n_mo,n_mo,n_mo,n_mo))
|
||||||
|
|
||||||
|
tmpO = 0.d0
|
||||||
|
tmpJ = 0.d0
|
||||||
|
do i = 1, ne_b
|
||||||
|
do ipoint = 1, n_grid
|
||||||
|
tmpO(ipoint) = tmpO(ipoint) + wr1(ipoint) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,i)
|
||||||
|
tmpJ(ipoint,1) = tmpJ(ipoint,1) + wr1(ipoint) * int2_grad1_u12(ipoint,1,i,i)
|
||||||
|
tmpJ(ipoint,2) = tmpJ(ipoint,2) + wr1(ipoint) * int2_grad1_u12(ipoint,2,i,i)
|
||||||
|
tmpJ(ipoint,3) = tmpJ(ipoint,3) + wr1(ipoint) * int2_grad1_u12(ipoint,3,i,i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
do i = ne_b+1, ne_a
|
||||||
|
do ipoint = 1, n_grid
|
||||||
|
tmpO(ipoint) = tmpO(ipoint) + 0.5d0 * wr1(ipoint) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,i)
|
||||||
|
tmpJ(ipoint,1) = tmpJ(ipoint,1) + 0.5d0 * wr1(ipoint) * int2_grad1_u12(ipoint,1,i,i)
|
||||||
|
tmpJ(ipoint,2) = tmpJ(ipoint,2) + 0.5d0 * wr1(ipoint) * int2_grad1_u12(ipoint,2,i,i)
|
||||||
|
tmpJ(ipoint,3) = tmpJ(ipoint,3) + 0.5d0 * wr1(ipoint) * int2_grad1_u12(ipoint,3,i,i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
!$OMP PARALLEL &
|
||||||
|
!$OMP DEFAULT(NONE) &
|
||||||
|
!$OMP PRIVATE(p, i, ipoint) &
|
||||||
|
!$OMP SHARED(n_mo, ne_a, ne_b, n_grid, &
|
||||||
|
!$OMP wr1, &
|
||||||
|
!$OMP mos_l_in_r, mos_r_in_r, &
|
||||||
|
!$OMP int2_grad1_u12, &
|
||||||
|
!$OMP tmpA, tmpB)
|
||||||
|
|
||||||
|
!$OMP DO
|
||||||
|
do p = 1, n_mo
|
||||||
|
|
||||||
|
tmpA(:,:,p) = 0.d0
|
||||||
|
tmpB(:,:,p) = 0.d0
|
||||||
|
do i = 1, ne_b
|
||||||
|
do ipoint = 1, n_grid
|
||||||
|
tmpA(ipoint,1,p) = tmpA(ipoint,1,p) + wr1(ipoint) * mos_l_in_r(ipoint,i) * int2_grad1_u12(ipoint,1,p,i)
|
||||||
|
tmpA(ipoint,2,p) = tmpA(ipoint,2,p) + wr1(ipoint) * mos_l_in_r(ipoint,i) * int2_grad1_u12(ipoint,2,p,i)
|
||||||
|
tmpA(ipoint,3,p) = tmpA(ipoint,3,p) + wr1(ipoint) * mos_l_in_r(ipoint,i) * int2_grad1_u12(ipoint,3,p,i)
|
||||||
|
tmpB(ipoint,1,p) = tmpB(ipoint,1,p) + wr1(ipoint) * mos_r_in_r(ipoint,i) * int2_grad1_u12(ipoint,1,i,p)
|
||||||
|
tmpB(ipoint,2,p) = tmpB(ipoint,2,p) + wr1(ipoint) * mos_r_in_r(ipoint,i) * int2_grad1_u12(ipoint,2,i,p)
|
||||||
|
tmpB(ipoint,3,p) = tmpB(ipoint,3,p) + wr1(ipoint) * mos_r_in_r(ipoint,i) * int2_grad1_u12(ipoint,3,i,p)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
do i = ne_b+1, ne_a
|
||||||
|
do ipoint = 1, n_grid
|
||||||
|
tmpA(ipoint,1,p) = tmpA(ipoint,1,p) + 0.5d0 * wr1(ipoint) * mos_l_in_r(ipoint,i) * int2_grad1_u12(ipoint,1,p,i)
|
||||||
|
tmpA(ipoint,2,p) = tmpA(ipoint,2,p) + 0.5d0 * wr1(ipoint) * mos_l_in_r(ipoint,i) * int2_grad1_u12(ipoint,2,p,i)
|
||||||
|
tmpA(ipoint,3,p) = tmpA(ipoint,3,p) + 0.5d0 * wr1(ipoint) * mos_l_in_r(ipoint,i) * int2_grad1_u12(ipoint,3,p,i)
|
||||||
|
tmpB(ipoint,1,p) = tmpB(ipoint,1,p) + 0.5d0 * wr1(ipoint) * mos_r_in_r(ipoint,i) * int2_grad1_u12(ipoint,1,i,p)
|
||||||
|
tmpB(ipoint,2,p) = tmpB(ipoint,2,p) + 0.5d0 * wr1(ipoint) * mos_r_in_r(ipoint,i) * int2_grad1_u12(ipoint,2,i,p)
|
||||||
|
tmpB(ipoint,3,p) = tmpB(ipoint,3,p) + 0.5d0 * wr1(ipoint) * mos_r_in_r(ipoint,i) * int2_grad1_u12(ipoint,3,i,p)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END DO
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
|
||||||
|
!$OMP PARALLEL &
|
||||||
|
!$OMP DEFAULT(NONE) &
|
||||||
|
!$OMP PRIVATE(p, s, i, ipoint) &
|
||||||
|
!$OMP SHARED(n_mo, ne_a, ne_b, n_grid, &
|
||||||
|
!$OMP wr1, &
|
||||||
|
!$OMP mos_l_in_r, mos_r_in_r, &
|
||||||
|
!$OMP int2_grad1_u12, &
|
||||||
|
!$OMP tmpA, tmpB, tmpO, tmpJ, tmpC, tmpD)
|
||||||
|
|
||||||
|
!$OMP DO COLLAPSE(2)
|
||||||
|
do s = 1, n_mo
|
||||||
|
do p = 1, n_mo
|
||||||
|
|
||||||
|
do ipoint = 1, n_grid
|
||||||
|
|
||||||
|
tmpC(ipoint,1,p,s) = mos_r_in_r(ipoint,s) * tmpA(ipoint,1,p) &
|
||||||
|
+ mos_l_in_r(ipoint,p) * tmpB(ipoint,1,s) &
|
||||||
|
- tmpO(ipoint) * int2_grad1_u12(ipoint,1,p,s) &
|
||||||
|
- 2.d0 * mos_l_in_r(ipoint,p) * mos_r_in_r(ipoint,s) * tmpJ(ipoint,1)
|
||||||
|
tmpC(ipoint,2,p,s) = mos_r_in_r(ipoint,s) * tmpA(ipoint,2,p) &
|
||||||
|
+ mos_l_in_r(ipoint,p) * tmpB(ipoint,2,s) &
|
||||||
|
- tmpO(ipoint) * int2_grad1_u12(ipoint,2,p,s) &
|
||||||
|
- 2.d0 * mos_l_in_r(ipoint,p) * mos_r_in_r(ipoint,s) * tmpJ(ipoint,2)
|
||||||
|
tmpC(ipoint,3,p,s) = mos_r_in_r(ipoint,s) * tmpA(ipoint,3,p) &
|
||||||
|
+ mos_l_in_r(ipoint,p) * tmpB(ipoint,3,s) &
|
||||||
|
- tmpO(ipoint) * int2_grad1_u12(ipoint,3,p,s) &
|
||||||
|
- 2.d0 * mos_l_in_r(ipoint,p) * mos_r_in_r(ipoint,s) * tmpJ(ipoint,3)
|
||||||
|
|
||||||
|
tmpD(ipoint,1,p,s) = int2_grad1_u12(ipoint,1,p,s)
|
||||||
|
tmpD(ipoint,2,p,s) = int2_grad1_u12(ipoint,2,p,s)
|
||||||
|
tmpD(ipoint,3,p,s) = int2_grad1_u12(ipoint,3,p,s)
|
||||||
|
tmpD(ipoint,4,p,s) = wr1(ipoint) * mos_l_in_r(ipoint,p) * mos_r_in_r(ipoint,s)
|
||||||
|
|
||||||
|
enddo ! ipoint
|
||||||
|
|
||||||
|
tmpC(:,4,p,s) = 0.d0
|
||||||
|
do i = 1, ne_b
|
||||||
|
do ipoint = 1, n_grid
|
||||||
|
tmpC(ipoint,4,p,s) += int2_grad1_u12(ipoint,1,p,i) * int2_grad1_u12(ipoint,1,i,s) &
|
||||||
|
+ int2_grad1_u12(ipoint,2,p,i) * int2_grad1_u12(ipoint,2,i,s) &
|
||||||
|
+ int2_grad1_u12(ipoint,3,p,i) * int2_grad1_u12(ipoint,3,i,s)
|
||||||
|
enddo ! ipoint
|
||||||
|
enddo ! i
|
||||||
|
do i = ne_b+1, ne_a
|
||||||
|
do ipoint = 1, n_grid
|
||||||
|
tmpC(ipoint,4,p,s) += 0.5d0 * int2_grad1_u12(ipoint,1,p,i) * int2_grad1_u12(ipoint,1,i,s) &
|
||||||
|
+ 0.5d0 * int2_grad1_u12(ipoint,2,p,i) * int2_grad1_u12(ipoint,2,i,s) &
|
||||||
|
+ 0.5d0 * int2_grad1_u12(ipoint,3,p,i) * int2_grad1_u12(ipoint,3,i,s)
|
||||||
|
enddo ! ipoint
|
||||||
|
enddo ! i
|
||||||
|
|
||||||
|
enddo ! p
|
||||||
|
enddo ! s
|
||||||
|
!$OMP END DO
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
deallocate(tmpO, tmpJ, tmpA, tmpB)
|
||||||
|
|
||||||
|
|
||||||
|
call dgemm( 'T', 'N', n_mo*n_mo, n_mo*n_mo, 4*n_grid, 0.5d0 &
|
||||||
|
, tmpC(1,1,1,1), 4*n_grid, tmpD(1,1,1,1), 4*n_grid &
|
||||||
|
, 0.d0, tmpE(1,1,1,1), n_mo*n_mo)
|
||||||
|
|
||||||
|
deallocate(tmpC, tmpD)
|
||||||
|
|
||||||
|
call sum_a_at(tmpE, n_mo*n_mo)
|
||||||
|
|
||||||
|
!$OMP PARALLEL &
|
||||||
|
!$OMP DEFAULT(NONE) &
|
||||||
|
!$OMP PRIVATE(t, s, q, p) &
|
||||||
|
!$OMP SHARED(n_mo, tmpE, noL_2e)
|
||||||
|
|
||||||
|
!$OMP DO COLLAPSE(3)
|
||||||
|
do t = 1, n_mo
|
||||||
|
do s = 1, n_mo
|
||||||
|
do q = 1, n_mo
|
||||||
|
do p = 1, n_mo
|
||||||
|
noL_2e(p,q,s,t) = tmpE(p,s,q,t)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END DO
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
deallocate(tmpE)
|
||||||
|
|
||||||
|
endif
|
||||||
|
|
||||||
|
call wall_time(t1)
|
||||||
|
write(*,"(A,2X,F15.7)") ' wall time for noL_2e (sec) = ', (t1 - t0)
|
||||||
|
|
||||||
|
return
|
||||||
|
end
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
subroutine provide_no_2e_tmp(n_grid, n_mo, ne_a, ne_b, wr1, mos_l_in_r, mos_r_in_r, int2_grad1_u12, &
|
||||||
|
tmpO, tmpJ, tmpA, tmpB, tmpC, tmpD, tmpE, noL_2e)
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
|
||||||
|
integer, intent(in) :: n_grid, n_mo
|
||||||
|
integer, intent(in) :: ne_a, ne_b
|
||||||
|
double precision, intent(in) :: wr1(n_grid)
|
||||||
|
double precision, intent(in) :: mos_l_in_r(n_grid,n_mo)
|
||||||
|
double precision, intent(in) :: mos_r_in_r(n_grid,n_mo)
|
||||||
|
double precision, intent(in) :: int2_grad1_u12(n_grid,3,n_mo,n_mo)
|
||||||
|
double precision, intent(out) :: tmpO(n_grid), tmpJ(n_grid,3)
|
||||||
|
double precision, intent(out) :: tmpA(n_grid,3,n_mo), tmpB(n_grid,3,n_mo)
|
||||||
|
double precision, intent(out) :: tmpC(n_grid,4,n_mo,n_mo), tmpD(n_grid,4,n_mo,n_mo)
|
||||||
|
double precision, intent(out) :: tmpE(n_mo,n_mo,n_mo,n_mo)
|
||||||
|
double precision, intent(out) :: noL_2e(n_mo,n_mo,n_mo,n_mo)
|
||||||
|
|
||||||
|
integer :: p, q, s, t, i, ipoint
|
||||||
|
double precision :: t0, t1
|
||||||
|
|
||||||
|
|
||||||
|
call wall_time(t0)
|
||||||
|
|
||||||
|
if(ne_a .eq. ne_b) then
|
||||||
|
|
||||||
|
tmpO = 0.d0
|
||||||
|
tmpJ = 0.d0
|
||||||
|
do i = 1, ne_b
|
||||||
|
do ipoint = 1, n_grid
|
||||||
|
tmpO(ipoint) = tmpO(ipoint) + wr1(ipoint) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,i)
|
||||||
|
tmpJ(ipoint,1) = tmpJ(ipoint,1) + wr1(ipoint) * int2_grad1_u12(ipoint,1,i,i)
|
||||||
|
tmpJ(ipoint,2) = tmpJ(ipoint,2) + wr1(ipoint) * int2_grad1_u12(ipoint,2,i,i)
|
||||||
|
tmpJ(ipoint,3) = tmpJ(ipoint,3) + wr1(ipoint) * int2_grad1_u12(ipoint,3,i,i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
!$OMP PARALLEL &
|
||||||
|
!$OMP DEFAULT(NONE) &
|
||||||
|
!$OMP PRIVATE(p, i, ipoint) &
|
||||||
|
!$OMP SHARED(n_mo, ne_b, n_grid, &
|
||||||
|
!$OMP wr1, &
|
||||||
|
!$OMP mos_l_in_r, mos_r_in_r, &
|
||||||
|
!$OMP int2_grad1_u12, &
|
||||||
|
!$OMP tmpA, tmpB)
|
||||||
|
|
||||||
|
!$OMP DO
|
||||||
|
do p = 1, n_mo
|
||||||
|
|
||||||
|
tmpA(:,:,p) = 0.d0
|
||||||
|
tmpB(:,:,p) = 0.d0
|
||||||
|
do i = 1, ne_b
|
||||||
|
do ipoint = 1, n_grid
|
||||||
|
tmpA(ipoint,1,p) = tmpA(ipoint,1,p) + wr1(ipoint) * mos_l_in_r(ipoint,i) * int2_grad1_u12(ipoint,1,p,i)
|
||||||
|
tmpA(ipoint,2,p) = tmpA(ipoint,2,p) + wr1(ipoint) * mos_l_in_r(ipoint,i) * int2_grad1_u12(ipoint,2,p,i)
|
||||||
|
tmpA(ipoint,3,p) = tmpA(ipoint,3,p) + wr1(ipoint) * mos_l_in_r(ipoint,i) * int2_grad1_u12(ipoint,3,p,i)
|
||||||
|
tmpB(ipoint,1,p) = tmpB(ipoint,1,p) + wr1(ipoint) * mos_r_in_r(ipoint,i) * int2_grad1_u12(ipoint,1,i,p)
|
||||||
|
tmpB(ipoint,2,p) = tmpB(ipoint,2,p) + wr1(ipoint) * mos_r_in_r(ipoint,i) * int2_grad1_u12(ipoint,2,i,p)
|
||||||
|
tmpB(ipoint,3,p) = tmpB(ipoint,3,p) + wr1(ipoint) * mos_r_in_r(ipoint,i) * int2_grad1_u12(ipoint,3,i,p)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END DO
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
|
||||||
|
!$OMP PARALLEL &
|
||||||
|
!$OMP DEFAULT(NONE) &
|
||||||
|
!$OMP PRIVATE(p, s, i, ipoint) &
|
||||||
|
!$OMP SHARED(n_mo, ne_b, n_grid, &
|
||||||
|
!$OMP wr1, &
|
||||||
|
!$OMP mos_l_in_r, mos_r_in_r, &
|
||||||
|
!$OMP int2_grad1_u12, &
|
||||||
|
!$OMP tmpA, tmpB, tmpO, tmpJ, tmpC, tmpD)
|
||||||
|
|
||||||
|
!$OMP DO COLLAPSE(2)
|
||||||
|
do s = 1, n_mo
|
||||||
|
do p = 1, n_mo
|
||||||
|
|
||||||
|
do ipoint = 1, n_grid
|
||||||
|
|
||||||
|
tmpC(ipoint,1,p,s) = mos_r_in_r(ipoint,s) * tmpA(ipoint,1,p) &
|
||||||
|
+ mos_l_in_r(ipoint,p) * tmpB(ipoint,1,s) &
|
||||||
|
- tmpO(ipoint) * int2_grad1_u12(ipoint,1,p,s) &
|
||||||
|
- 2.d0 * mos_l_in_r(ipoint,p) * mos_r_in_r(ipoint,s) * tmpJ(ipoint,1)
|
||||||
|
tmpC(ipoint,2,p,s) = mos_r_in_r(ipoint,s) * tmpA(ipoint,2,p) &
|
||||||
|
+ mos_l_in_r(ipoint,p) * tmpB(ipoint,2,s) &
|
||||||
|
- tmpO(ipoint) * int2_grad1_u12(ipoint,2,p,s) &
|
||||||
|
- 2.d0 * mos_l_in_r(ipoint,p) * mos_r_in_r(ipoint,s) * tmpJ(ipoint,2)
|
||||||
|
tmpC(ipoint,3,p,s) = mos_r_in_r(ipoint,s) * tmpA(ipoint,3,p) &
|
||||||
|
+ mos_l_in_r(ipoint,p) * tmpB(ipoint,3,s) &
|
||||||
|
- tmpO(ipoint) * int2_grad1_u12(ipoint,3,p,s) &
|
||||||
|
- 2.d0 * mos_l_in_r(ipoint,p) * mos_r_in_r(ipoint,s) * tmpJ(ipoint,3)
|
||||||
|
|
||||||
|
tmpD(ipoint,1,p,s) = int2_grad1_u12(ipoint,1,p,s)
|
||||||
|
tmpD(ipoint,2,p,s) = int2_grad1_u12(ipoint,2,p,s)
|
||||||
|
tmpD(ipoint,3,p,s) = int2_grad1_u12(ipoint,3,p,s)
|
||||||
|
tmpD(ipoint,4,p,s) = wr1(ipoint) * mos_l_in_r(ipoint,p) * mos_r_in_r(ipoint,s)
|
||||||
|
|
||||||
|
enddo ! ipoint
|
||||||
|
|
||||||
|
tmpC(:,4,p,s) = 0.d0
|
||||||
|
do i = 1, ne_b
|
||||||
|
do ipoint = 1, n_grid
|
||||||
|
tmpC(ipoint,4,p,s) += int2_grad1_u12(ipoint,1,p,i) * int2_grad1_u12(ipoint,1,i,s) &
|
||||||
|
+ int2_grad1_u12(ipoint,2,p,i) * int2_grad1_u12(ipoint,2,i,s) &
|
||||||
|
+ int2_grad1_u12(ipoint,3,p,i) * int2_grad1_u12(ipoint,3,i,s)
|
||||||
|
enddo ! ipoint
|
||||||
|
enddo ! i
|
||||||
|
|
||||||
|
enddo ! p
|
||||||
|
enddo ! s
|
||||||
|
!$OMP END DO
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
|
||||||
|
call dgemm( 'T', 'N', n_mo*n_mo, n_mo*n_mo, 4*n_grid, 0.5d0 &
|
||||||
|
, tmpC(1,1,1,1), 4*n_grid, tmpD(1,1,1,1), 4*n_grid &
|
||||||
|
, 0.d0, tmpE(1,1,1,1), n_mo*n_mo)
|
||||||
|
|
||||||
|
call sum_a_at(tmpE, n_mo*n_mo)
|
||||||
|
|
||||||
|
!$OMP PARALLEL &
|
||||||
|
!$OMP DEFAULT(NONE) &
|
||||||
|
!$OMP PRIVATE(t, s, q, p) &
|
||||||
|
!$OMP SHARED(n_mo, tmpE, noL_2e)
|
||||||
|
|
||||||
|
!$OMP DO COLLAPSE(3)
|
||||||
|
do t = 1, n_mo
|
||||||
|
do s = 1, n_mo
|
||||||
|
do q = 1, n_mo
|
||||||
|
do p = 1, n_mo
|
||||||
|
noL_2e(p,q,s,t) = tmpE(p,s,q,t)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END DO
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
else
|
||||||
|
|
||||||
|
tmpO = 0.d0
|
||||||
|
tmpJ = 0.d0
|
||||||
|
do i = 1, ne_b
|
||||||
|
do ipoint = 1, n_grid
|
||||||
|
tmpO(ipoint) = tmpO(ipoint) + wr1(ipoint) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,i)
|
||||||
|
tmpJ(ipoint,1) = tmpJ(ipoint,1) + wr1(ipoint) * int2_grad1_u12(ipoint,1,i,i)
|
||||||
|
tmpJ(ipoint,2) = tmpJ(ipoint,2) + wr1(ipoint) * int2_grad1_u12(ipoint,2,i,i)
|
||||||
|
tmpJ(ipoint,3) = tmpJ(ipoint,3) + wr1(ipoint) * int2_grad1_u12(ipoint,3,i,i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
do i = ne_b+1, ne_a
|
||||||
|
do ipoint = 1, n_grid
|
||||||
|
tmpO(ipoint) = tmpO(ipoint) + 0.5d0 * wr1(ipoint) * mos_l_in_r(ipoint,i) * mos_r_in_r(ipoint,i)
|
||||||
|
tmpJ(ipoint,1) = tmpJ(ipoint,1) + 0.5d0 * wr1(ipoint) * int2_grad1_u12(ipoint,1,i,i)
|
||||||
|
tmpJ(ipoint,2) = tmpJ(ipoint,2) + 0.5d0 * wr1(ipoint) * int2_grad1_u12(ipoint,2,i,i)
|
||||||
|
tmpJ(ipoint,3) = tmpJ(ipoint,3) + 0.5d0 * wr1(ipoint) * int2_grad1_u12(ipoint,3,i,i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
!$OMP PARALLEL &
|
||||||
|
!$OMP DEFAULT(NONE) &
|
||||||
|
!$OMP PRIVATE(p, i, ipoint) &
|
||||||
|
!$OMP SHARED(n_mo, ne_a, ne_b, n_grid, &
|
||||||
|
!$OMP wr1, &
|
||||||
|
!$OMP mos_l_in_r, mos_r_in_r, &
|
||||||
|
!$OMP int2_grad1_u12, &
|
||||||
|
!$OMP tmpA, tmpB)
|
||||||
|
|
||||||
|
!$OMP DO
|
||||||
|
do p = 1, n_mo
|
||||||
|
|
||||||
|
tmpA(:,:,p) = 0.d0
|
||||||
|
tmpB(:,:,p) = 0.d0
|
||||||
|
do i = 1, ne_b
|
||||||
|
do ipoint = 1, n_grid
|
||||||
|
tmpA(ipoint,1,p) = tmpA(ipoint,1,p) + wr1(ipoint) * mos_l_in_r(ipoint,i) * int2_grad1_u12(ipoint,1,p,i)
|
||||||
|
tmpA(ipoint,2,p) = tmpA(ipoint,2,p) + wr1(ipoint) * mos_l_in_r(ipoint,i) * int2_grad1_u12(ipoint,2,p,i)
|
||||||
|
tmpA(ipoint,3,p) = tmpA(ipoint,3,p) + wr1(ipoint) * mos_l_in_r(ipoint,i) * int2_grad1_u12(ipoint,3,p,i)
|
||||||
|
tmpB(ipoint,1,p) = tmpB(ipoint,1,p) + wr1(ipoint) * mos_r_in_r(ipoint,i) * int2_grad1_u12(ipoint,1,i,p)
|
||||||
|
tmpB(ipoint,2,p) = tmpB(ipoint,2,p) + wr1(ipoint) * mos_r_in_r(ipoint,i) * int2_grad1_u12(ipoint,2,i,p)
|
||||||
|
tmpB(ipoint,3,p) = tmpB(ipoint,3,p) + wr1(ipoint) * mos_r_in_r(ipoint,i) * int2_grad1_u12(ipoint,3,i,p)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
do i = ne_b+1, ne_a
|
||||||
|
do ipoint = 1, n_grid
|
||||||
|
tmpA(ipoint,1,p) = tmpA(ipoint,1,p) + 0.5d0 * wr1(ipoint) * mos_l_in_r(ipoint,i) * int2_grad1_u12(ipoint,1,p,i)
|
||||||
|
tmpA(ipoint,2,p) = tmpA(ipoint,2,p) + 0.5d0 * wr1(ipoint) * mos_l_in_r(ipoint,i) * int2_grad1_u12(ipoint,2,p,i)
|
||||||
|
tmpA(ipoint,3,p) = tmpA(ipoint,3,p) + 0.5d0 * wr1(ipoint) * mos_l_in_r(ipoint,i) * int2_grad1_u12(ipoint,3,p,i)
|
||||||
|
tmpB(ipoint,1,p) = tmpB(ipoint,1,p) + 0.5d0 * wr1(ipoint) * mos_r_in_r(ipoint,i) * int2_grad1_u12(ipoint,1,i,p)
|
||||||
|
tmpB(ipoint,2,p) = tmpB(ipoint,2,p) + 0.5d0 * wr1(ipoint) * mos_r_in_r(ipoint,i) * int2_grad1_u12(ipoint,2,i,p)
|
||||||
|
tmpB(ipoint,3,p) = tmpB(ipoint,3,p) + 0.5d0 * wr1(ipoint) * mos_r_in_r(ipoint,i) * int2_grad1_u12(ipoint,3,i,p)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END DO
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
|
||||||
|
!$OMP PARALLEL &
|
||||||
|
!$OMP DEFAULT(NONE) &
|
||||||
|
!$OMP PRIVATE(p, s, i, ipoint) &
|
||||||
|
!$OMP SHARED(n_mo, ne_a, ne_b, n_grid, &
|
||||||
|
!$OMP wr1, &
|
||||||
|
!$OMP mos_l_in_r, mos_r_in_r, &
|
||||||
|
!$OMP int2_grad1_u12, &
|
||||||
|
!$OMP tmpA, tmpB, tmpO, tmpJ, tmpC, tmpD)
|
||||||
|
|
||||||
|
!$OMP DO COLLAPSE(2)
|
||||||
|
do s = 1, n_mo
|
||||||
|
do p = 1, n_mo
|
||||||
|
|
||||||
|
do ipoint = 1, n_grid
|
||||||
|
|
||||||
|
tmpC(ipoint,1,p,s) = mos_r_in_r(ipoint,s) * tmpA(ipoint,1,p) &
|
||||||
|
+ mos_l_in_r(ipoint,p) * tmpB(ipoint,1,s) &
|
||||||
|
- tmpO(ipoint) * int2_grad1_u12(ipoint,1,p,s) &
|
||||||
|
- 2.d0 * mos_l_in_r(ipoint,p) * mos_r_in_r(ipoint,s) * tmpJ(ipoint,1)
|
||||||
|
tmpC(ipoint,2,p,s) = mos_r_in_r(ipoint,s) * tmpA(ipoint,2,p) &
|
||||||
|
+ mos_l_in_r(ipoint,p) * tmpB(ipoint,2,s) &
|
||||||
|
- tmpO(ipoint) * int2_grad1_u12(ipoint,2,p,s) &
|
||||||
|
- 2.d0 * mos_l_in_r(ipoint,p) * mos_r_in_r(ipoint,s) * tmpJ(ipoint,2)
|
||||||
|
tmpC(ipoint,3,p,s) = mos_r_in_r(ipoint,s) * tmpA(ipoint,3,p) &
|
||||||
|
+ mos_l_in_r(ipoint,p) * tmpB(ipoint,3,s) &
|
||||||
|
- tmpO(ipoint) * int2_grad1_u12(ipoint,3,p,s) &
|
||||||
|
- 2.d0 * mos_l_in_r(ipoint,p) * mos_r_in_r(ipoint,s) * tmpJ(ipoint,3)
|
||||||
|
|
||||||
|
tmpD(ipoint,1,p,s) = int2_grad1_u12(ipoint,1,p,s)
|
||||||
|
tmpD(ipoint,2,p,s) = int2_grad1_u12(ipoint,2,p,s)
|
||||||
|
tmpD(ipoint,3,p,s) = int2_grad1_u12(ipoint,3,p,s)
|
||||||
|
tmpD(ipoint,4,p,s) = wr1(ipoint) * mos_l_in_r(ipoint,p) * mos_r_in_r(ipoint,s)
|
||||||
|
|
||||||
|
enddo ! ipoint
|
||||||
|
|
||||||
|
tmpC(:,4,p,s) = 0.d0
|
||||||
|
do i = 1, ne_b
|
||||||
|
do ipoint = 1, n_grid
|
||||||
|
tmpC(ipoint,4,p,s) += int2_grad1_u12(ipoint,1,p,i) * int2_grad1_u12(ipoint,1,i,s) &
|
||||||
|
+ int2_grad1_u12(ipoint,2,p,i) * int2_grad1_u12(ipoint,2,i,s) &
|
||||||
|
+ int2_grad1_u12(ipoint,3,p,i) * int2_grad1_u12(ipoint,3,i,s)
|
||||||
|
enddo ! ipoint
|
||||||
|
enddo ! i
|
||||||
|
do i = ne_b+1, ne_a
|
||||||
|
do ipoint = 1, n_grid
|
||||||
|
tmpC(ipoint,4,p,s) += 0.5d0 * int2_grad1_u12(ipoint,1,p,i) * int2_grad1_u12(ipoint,1,i,s) &
|
||||||
|
+ 0.5d0 * int2_grad1_u12(ipoint,2,p,i) * int2_grad1_u12(ipoint,2,i,s) &
|
||||||
|
+ 0.5d0 * int2_grad1_u12(ipoint,3,p,i) * int2_grad1_u12(ipoint,3,i,s)
|
||||||
|
enddo ! ipoint
|
||||||
|
enddo ! i
|
||||||
|
|
||||||
|
enddo ! p
|
||||||
|
enddo ! s
|
||||||
|
!$OMP END DO
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
|
||||||
|
call dgemm( 'T', 'N', n_mo*n_mo, n_mo*n_mo, 4*n_grid, 0.5d0 &
|
||||||
|
, tmpC(1,1,1,1), 4*n_grid, tmpD(1,1,1,1), 4*n_grid &
|
||||||
|
, 0.d0, tmpE(1,1,1,1), n_mo*n_mo)
|
||||||
|
|
||||||
|
call sum_a_at(tmpE, n_mo*n_mo)
|
||||||
|
|
||||||
|
!$OMP PARALLEL &
|
||||||
|
!$OMP DEFAULT(NONE) &
|
||||||
|
!$OMP PRIVATE(t, s, q, p) &
|
||||||
|
!$OMP SHARED(n_mo, tmpE, noL_2e)
|
||||||
|
|
||||||
|
!$OMP DO COLLAPSE(3)
|
||||||
|
do t = 1, n_mo
|
||||||
|
do s = 1, n_mo
|
||||||
|
do q = 1, n_mo
|
||||||
|
do p = 1, n_mo
|
||||||
|
noL_2e(p,q,s,t) = tmpE(p,s,q,t)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END DO
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
endif
|
||||||
|
|
||||||
|
call wall_time(t1)
|
||||||
|
write(*,"(A,2X,F15.7)") ' wall time for noL_2e & tmp tensors (sec) = ', (t1 - t0)
|
||||||
|
|
||||||
|
return
|
||||||
|
end
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
|
||||||
@ -9,5 +9,5 @@ then
|
|||||||
fi
|
fi
|
||||||
|
|
||||||
rm -rf ${PWD}/CuTC
|
rm -rf ${PWD}/CuTC
|
||||||
rm ${QP_ROOT}/lib/libtc_int_cu.so
|
rm ${QP_ROOT}/lib/libcutcint.so
|
||||||
|
|
||||||
|
|||||||
@ -120,7 +120,7 @@ subroutine do_work_on_gpu()
|
|||||||
call wall_time(cuda_time0)
|
call wall_time(cuda_time0)
|
||||||
print*, ' start CUDA kernel'
|
print*, ' start CUDA kernel'
|
||||||
|
|
||||||
call tc_int_c(nxBlocks, nyBlocks, nzBlocks, blockxSize, blockySize, blockzSize, &
|
call cutc_int_c(nxBlocks, nyBlocks, nzBlocks, blockxSize, blockySize, blockzSize, &
|
||||||
n_points_final_grid, n_points_extra_final_grid, ao_num, nucl_num, jBH_size, &
|
n_points_final_grid, n_points_extra_final_grid, ao_num, nucl_num, jBH_size, &
|
||||||
final_grid_points, final_weight_at_r_vector, &
|
final_grid_points, final_weight_at_r_vector, &
|
||||||
final_grid_points_extra, final_weight_at_r_vector_extra, &
|
final_grid_points_extra, final_weight_at_r_vector_extra, &
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user